(3S)-6-bromo-N-[4-(2-chloro-2,2-difluoroethyl)phenyl]-3-hydroxy-3,4-dihydro-2H-[1,3]oxazino[3,2-a]benzimidazole-8-carboxamide;7-bromo-N-[4-(2-chloro-2,2-difluoroethyl)phenyl]-1-[(2S)-3-hydroxy-2-phenylmethoxypropyl]-2-methylsulfanylbenzimidazole-5-carboxamide;(3S)-6-bromo-N-[4-(2-chloro-2,2-difluoroethyl)phenyl]-3-phenylmethoxy-3,4-dihydro-2H-[1,3]oxazino[3,2-a]benzimidazole-8-carboxamide;(3S)-N-[4-(2-chloro-2,2-difluoroethyl)phenyl]-3-hydroxy-6-(1H-pyrazol-5-yl)-3,4-dihydro-2H-[1,3]oxazino[3,2-a]benzimidazole-8-carboxamide;deuterioethane;oxolane;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-pyrrole;trichloroborane

C110H109B2Br3Cl7F8N15O15S — CID 162146898

IUPAC(3S)-6-bromo-N-[4-(2-chloro-2,2-difluoroethyl)phenyl]-3-hydroxy-3,4-dihydro-2H-[1,3]oxazino[3,2-a]benzimidazole-8-carboxamide;7-bromo-N-[4-(2-chloro-2,2-difluoroethyl)phenyl]-1-[(2S)-3-hydroxy-2-phenylmethoxypropyl]-2-methylsulfanylbenzimidazole-5-carboxamide;(3S)-6-bromo-N-[4-(2-chloro-2,2-difluoroethyl)phenyl]-3-phenylmethoxy-3,4-dihydro-2H-[1,3]oxazino[3,2-a]benzimidazole-8-carboxamide;(3S)-N-[4-(2-chloro-2,2-difluoroethyl)phenyl]-3-hydroxy-6-(1H-pyrazol-5-yl)-3,4-dihydro-2H-[1,3]oxazino[3,2-a]benzimidazole-8-carboxamide;deuterioethane;oxolane;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-pyrrole;trichloroborane
SMILESC1CCOC1.CC1(C)OB(C2=CC=NC2)OC1(C)C.CSc1nc2cc(C(=O)Nc3ccc(CC(F)(F)Cl)cc3)cc(Br)c2n1C[C@@H](CO)OCc1ccccc1.ClB(Cl)Cl.O=C(Nc1ccc(CC(F)(F)Cl)cc1)c1cc(-c2ccn[nH]2)c2c(c1)nc1n2C[C@H](O)CO1.O=C(Nc1ccc(CC(F)(F)Cl)cc1)c1cc(Br)c2c(c1)nc1n2C[C@H](O)CO1.O=C(Nc1ccc(CC(F)(F)Cl)cc1)c1cc(Br)c2c(c1)nc1n2C[C@H](OCc2ccccc2)CO1.[2H]CC
InChIInChI=1S/C27H25BrClF2N3O3S.C26H21BrClF2N3O3.C22H18ClF2N5O3.C19H15BrClF2N3O3.C10H16BNO2.C4H8O.C2H6.BCl3/c1-38-26-33-23-12-19(25(36)32-20-9-7-17(8-10-20)13-27(29,30)31)11-22(28)24(23)34(26)14-21(15-35)37-16-18-5-3-2-4-6-18;27-21-10-18(24(34)31-19-8-6-16(7-9-19)12-26(28,29)30)11-22-23(21)33-13-20(15-36-25(33)32-22)35-14-17-4-2-1-3-5-17;23-22(24,25)9-12-1-3-14(4-2-12)27-20(32)13-7-16(17-5-6-26-29-17)19-18(8-13)28-21-30(19)10-15(31)11-33-21;20-14-5-11(6-15-16(14)26-8-13(27)9-29-18(26)25-15)17(28)24-12-3-1-10(2-4-12)7-19(21,22)23;1-9(2)10(3,4)14-11(13-9)8-5-6-12-7-8;1-2-4-5-3-1;1-2;2-1(3)4/h2-12,21,35H,13-16H2,1H3,(H,32,36);1-11,20H,12-15H2,(H,31,34);1-8,15,31H,9-11H2,(H,26,29)(H,27,32);1-6,13,27H,7-9H2,(H,24,28);5-6H,7H2,1-4H3;1-4H2;1-2H3;/t21-;20-;15-;13-;;;;/m0000..../s1/i;;;;;;1D;
InChIKeyZKRDSWABRWAZJR-OLKNRTNLSA-N
MW2575.74 g/mol
LogP26.25
Rot. Bonds28

About (3S)-6-bromo-N-[4-(2-chloro-2,2-difluoroethyl)phenyl]-3-hydroxy-3,4-dihydro-2H-[1,3]oxazino[3,2-a]benzimidazole-8-carboxamide;7-bromo-N-[4-(2-chloro-2,2-difluoroethyl)phenyl]-1-[(2S)-3-hydroxy-2-phenylmethoxypropyl]-2-methylsulfanylbenzimidazole-5-carboxamide;(3S)-6-bromo-N-[4-(2-chloro-2,2-difluoroethyl)phenyl]-3-phenylmethoxy-3,4-dihydro-2H-[1,3]oxazino[3,2-a]benzimidazole-8-carboxamide;(3S)-N-[4-(2-chloro-2,2-difluoroethyl)phenyl]-3-hydroxy-6-(1H-pyrazol-5-yl)-3,4-dihydro-2H-[1,3]oxazino[3,2-a]benzimidazole-8-carboxamide;deuterioethane;oxolane;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-pyrrole;trichloroborane

(3S)-6-bromo-N-[4-(2-chloro-2,2-difluoroethyl)phenyl]-3-hydroxy-3,4-dihydro-2H-[1,3]oxazino[3,2-a]benzimidazole-8-carboxamide;7-bromo-N-[4-(2-chloro-2,2-difluoroethyl)phenyl]-1-[(2S)-3-hydroxy-2-phenylmethoxypropyl]-2-methylsulfanylbenzimidazole-5-carboxamide;(3S)-6-bromo-N-[4-(2-chloro-2,2-difluoroethyl)phenyl]-3-phenylmethoxy-3,4-dihydro-2H-[1,3]oxazino[3,2-a]benzimidazole-8-carboxamide;(3S)-N-[4-(2-chloro-2,2-difluoroethyl)phenyl]-3-hydroxy-6-(1H-pyrazol-5-yl)-3,4-dihydro-2H-[1,3]oxazino[3,2-a]benzimidazole-8-carboxamide;deuterioethane;oxolane;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-pyrrole;trichloroborane (PubChem CID 162146898) has the molecular formula C110H109B2Br3Cl7F8N15O15S and a molecular weight of 2575.74 g/mol. Its IUPAC name is (3S)-6-bromo-N-[4-(2-chloro-2,2-difluoroethyl)phenyl]-3-hydroxy-3,4-dihydro-2H-[1,3]oxazino[3,2-a]benzimidazole-8-carboxamide;7-bromo-N-[4-(2-chloro-2,2-difluoroethyl)phenyl]-1-[(2S)-3-hydroxy-2-phenylmethoxypropyl]-2-methylsulfanylbenzimidazole-5-carboxamide;(3S)-6-bromo-N-[4-(2-chloro-2,2-difluoroethyl)phenyl]-3-phenylmethoxy-3,4-dihydro-2H-[1,3]oxazino[3,2-a]benzimidazole-8-carboxamide;(3S)-N-[4-(2-chloro-2,2-difluoroethyl)phenyl]-3-hydroxy-6-(1H-pyrazol-5-yl)-3,4-dihydro-2H-[1,3]oxazino[3,2-a]benzimidazole-8-carboxamide;deuterioethane;oxolane;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-pyrrole;trichloroborane.

Molecular Properties

Compound Name(3S)-6-bromo-N-[4-(2-chloro-2,2-difluoroethyl)phenyl]-3-hydroxy-3,4-dihydro-2H-[1,3]oxazino[3,2-a]benzimidazole-8-carboxamide;7-bromo-N-[4-(2-chloro-2,2-difluoroethyl)phenyl]-1-[(2S)-3-hydroxy-2-phenylmethoxypropyl]-2-methylsulfanylbenzimidazole-5-carboxamide;(3S)-6-bromo-N-[4-(2-chloro-2,2-difluoroethyl)phenyl]-3-phenylmethoxy-3,4-dihydro-2H-[1,3]oxazino[3,2-a]benzimidazole-8-carboxamide;(3S)-N-[4-(2-chloro-2,2-difluoroethyl)phenyl]-3-hydroxy-6-(1H-pyrazol-5-yl)-3,4-dihydro-2H-[1,3]oxazino[3,2-a]benzimidazole-8-carboxamide;deuterioethane;oxolane;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-pyrrole;trichloroborane
PubChem CID162146898
Molecular FormulaC110H109B2Br3Cl7F8N15O15S
Molecular Weight2575.74 g/mol
Exact Mass2568.34
IUPAC Name(3S)-6-bromo-N-[4-(2-chloro-2,2-difluoroethyl)phenyl]-3-hydroxy-3,4-dihydro-2H-[1,3]oxazino[3,2-a]benzimidazole-8-carboxamide;7-bromo-N-[4-(2-chloro-2,2-difluoroethyl)phenyl]-1-[(2S)-3-hydroxy-2-phenylmethoxypropyl]-2-methylsulfanylbenzimidazole-5-carboxamide;(3S)-6-bromo-N-[4-(2-chloro-2,2-difluoroethyl)phenyl]-3-phenylmethoxy-3,4-dihydro-2H-[1,3]oxazino[3,2-a]benzimidazole-8-carboxamide;(3S)-N-[4-(2-chloro-2,2-difluoroethyl)phenyl]-3-hydroxy-6-(1H-pyrazol-5-yl)-3,4-dihydro-2H-[1,3]oxazino[3,2-a]benzimidazole-8-carboxamide;deuterioethane;oxolane;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-pyrrole;trichloroborane
SMILESC1CCOC1.CC1(C)OB(C2=CC=NC2)OC1(C)C.CSc1nc2cc(C(=O)Nc3ccc(CC(F)(F)Cl)cc3)cc(Br)c2n1C[C@@H](CO)OCc1ccccc1.ClB(Cl)Cl.O=C(Nc1ccc(CC(F)(F)Cl)cc1)c1cc(-c2ccn[nH]2)c2c(c1)nc1n2C[C@H](O)CO1.O=C(Nc1ccc(CC(F)(F)Cl)cc1)c1cc(Br)c2c(c1)nc1n2C[C@H](O)CO1.O=C(Nc1ccc(CC(F)(F)Cl)cc1)c1cc(Br)c2c(c1)nc1n2C[C@H](OCc2ccccc2)CO1.[2H]CC
InChIInChI=1S/C27H25BrClF2N3O3S.C26H21BrClF2N3O3.C22H18ClF2N5O3.C19H15BrClF2N3O3.C10H16BNO2.C4H8O.C2H6.BCl3/c1-38-26-33-23-12-19(25(36)32-20-9-7-17(8-10-20)13-27(29,30)31)11-22(28)24(23)34(26)14-21(15-35)37-16-18-5-3-2-4-6-18;27-21-10-18(24(34)31-19-8-6-16(7-9-19)12-26(28,29)30)11-22-23(21)33-13-20(15-36-25(33)32-22)35-14-17-4-2-1-3-5-17;23-22(24,25)9-12-1-3-14(4-2-12)27-20(32)13-7-16(17-5-6-26-29-17)19-18(8-13)28-21-30(19)10-15(31)11-33-21;20-14-5-11(6-15-16(14)26-8-13(27)9-29-18(26)25-15)17(28)24-12-3-1-10(2-4-12)7-19(21,22)23;1-9(2)10(3,4)14-11(13-9)8-5-6-12-7-8;1-2-4-5-3-1;1-2;2-1(3)4/h2-12,21,35H,13-16H2,1H3,(H,32,36);1-11,20H,12-15H2,(H,31,34);1-8,15,31H,9-11H2,(H,26,29)(H,27,32);1-6,13,27H,7-9H2,(H,24,28);5-6H,7H2,1-4H3;1-4H2;1-2H3;/t21-;20-;15-;13-;;;;/m0000..../s1/i;;;;;;1D;
InChIKeyZKRDSWABRWAZJR-OLKNRTNLSA-N
XLogP26.25
TPSA363.25 Ų
H-Bond Donors8
H-Bond Acceptors26
Rotatable Bonds28
Heavy Atoms161
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002575.74
LogP ≤ 526.25
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze (3S)-6-bromo-N-[4-(2-chloro-2,2-difluoroethyl)phenyl]-3-hydroxy-3,4-dihydro-2H-[1,3]oxazino[3,2-a]benzimidazole-8-carboxamide;7-bromo-N-[4-(2-chloro-2,2-difluoroethyl)phenyl]-1-[(2S)-3-hydroxy-2-phenylmethoxypropyl]-2-methylsulfanylbenzimidazole-5-carboxamide;(3S)-6-bromo-N-[4-(2-chloro-2,2-difluoroethyl)phenyl]-3-phenylmethoxy-3,4-dihydro-2H-[1,3]oxazino[3,2-a]benzimidazole-8-carboxamide;(3S)-N-[4-(2-chloro-2,2-difluoroethyl)phenyl]-3-hydroxy-6-(1H-pyrazol-5-yl)-3,4-dihydro-2H-[1,3]oxazino[3,2-a]benzimidazole-8-carboxamide;deuterioethane;oxolane;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-pyrrole;trichloroborane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-1-[(2S,3S)-3,4-dihydroxybutan-2-yl]-2-methylsulfanylbenzimidazole-5-carboxamide;(3S,4S)-6-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-3-hydroxy-4-methyl-3,4-dihydro-2H-[1,3]oxazino[3,2-a]benzimidazole-8-carboxamide;(1S,2S)-8-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-2-(hydroxymethyl)-1-methyl-1,2-dihydro-[1,3]oxazolo[3,2-a]benzimidazole-6-carboxamide;(1S,2S)-N-[4-[chloro(difluoro)methoxy]phenyl]-2-(hydroxymethyl)-1-methyl-8-(1H-pyrazol-5-yl)-1,2-dihydro-[1,3]oxazolo[3,2-a]benzimidazole-6-carboxamide;oxolane;sulfane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
CID 157082190
3-amino-5-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-4-[[(2R)-1-hydroxypropan-2-yl]amino]benzamide;(1R)-8-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-1-methyl-1,2-dihydro-[1,3]oxazolo[3,2-a]benzimidazole-6-carboxamide;(1R)-8-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-1-methyl-1,2-dihydro-[1,3]thiazolo[3,2-a]benzimidazole-6-carboxamide;(1R)-N-[4-[chloro(difluoro)methoxy]phenyl]-1-methyl-8-(1H-pyrazol-5-yl)-1,2-dihydro-[1,3]oxazolo[3,2-a]benzimidazole-6-carboxamide;di(imidazol-1-yl)methanethione;oxolane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
CID 157175743
(4S)-6-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-4-(fluoromethyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide;(4R)-6-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-4-(hydroxymethyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide;(4S)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-(fluoromethyl)-6-(1H-pyrazol-5-yl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
CID 159755105
sodium;7-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-1-[(2S)-1,4-dihydroxybutan-2-yl]-2-methylsulfanylbenzimidazole-5-carboxamide;(1S)-8-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-1-(2-hydroxyethyl)-1,2-dihydro-[1,3]oxazolo[3,2-a]benzimidazole-6-carboxamide;(4S)-6-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-4-(hydroxymethyl)-3,4-dihydro-2H-[1,3]oxazino[3,2-a]benzimidazole-8-carboxamide;(4S)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-(hydroxymethyl)-6-pyridazin-3-yl-3,4-dihydro-2H-[1,3]oxazino[3,2-a]benzimidazole-8-carboxamide;hydride;oxolane;sulfane;tributyl(pyridazin-3-yl)stannane
CID 159943128

Frequently Asked Questions

What is the IUPAC name of (3S)-6-bromo-N-[4-(2-chloro-2,2-difluoroethyl)phenyl]-3-hydroxy-3,4-dihydro-2H-[1,3]oxazino[3,2-a]benzimidazole-8-carboxamide;7-bromo-N-[4-(2-chloro-2,2-difluoroethyl)phenyl]-1-[(2S)-3-hydroxy-2-phenylmethoxypropyl]-2-methylsulfanylbenzimidazole-5-carboxamide;(3S)-6-bromo-N-[4-(2-chloro-2,2-difluoroethyl)phenyl]-3-phenylmethoxy-3,4-dihydro-2H-[1,3]oxazino[3,2-a]benzimidazole-8-carboxamide;(3S)-N-[4-(2-chloro-2,2-difluoroethyl)phenyl]-3-hydroxy-6-(1H-pyrazol-5-yl)-3,4-dihydro-2H-[1,3]oxazino[3,2-a]benzimidazole-8-carboxamide;deuterioethane;oxolane;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-pyrrole;trichloroborane?
The IUPAC name of (3S)-6-bromo-N-[4-(2-chloro-2,2-difluoroethyl)phenyl]-3-hydroxy-3,4-dihydro-2H-[1,3]oxazino[3,2-a]benzimidazole-8-carboxamide;7-bromo-N-[4-(2-chloro-2,2-difluoroethyl)phenyl]-1-[(2S)-3-hydroxy-2-phenylmethoxypropyl]-2-methylsulfanylbenzimidazole-5-carboxamide;(3S)-6-bromo-N-[4-(2-chloro-2,2-difluoroethyl)phenyl]-3-phenylmethoxy-3,4-dihydro-2H-[1,3]oxazino[3,2-a]benzimidazole-8-carboxamide;(3S)-N-[4-(2-chloro-2,2-difluoroethyl)phenyl]-3-hydroxy-6-(1H-pyrazol-5-yl)-3,4-dihydro-2H-[1,3]oxazino[3,2-a]benzimidazole-8-carboxamide;deuterioethane;oxolane;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-pyrrole;trichloroborane (CID 162146898) is (3S)-6-bromo-N-[4-(2-chloro-2,2-difluoroethyl)phenyl]-3-hydroxy-3,4-dihydro-2H-[1,3]oxazino[3,2-a]benzimidazole-8-carboxamide;7-bromo-N-[4-(2-chloro-2,2-difluoroethyl)phenyl]-1-[(2S)-3-hydroxy-2-phenylmethoxypropyl]-2-methylsulfanylbenzimidazole-5-carboxamide;(3S)-6-bromo-N-[4-(2-chloro-2,2-difluoroethyl)phenyl]-3-phenylmethoxy-3,4-dihydro-2H-[1,3]oxazino[3,2-a]benzimidazole-8-carboxamide;(3S)-N-[4-(2-chloro-2,2-difluoroethyl)phenyl]-3-hydroxy-6-(1H-pyrazol-5-yl)-3,4-dihydro-2H-[1,3]oxazino[3,2-a]benzimidazole-8-carboxamide;deuterioethane;oxolane;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-pyrrole;trichloroborane.
What is the SMILES notation for (3S)-6-bromo-N-[4-(2-chloro-2,2-difluoroethyl)phenyl]-3-hydroxy-3,4-dihydro-2H-[1,3]oxazino[3,2-a]benzimidazole-8-carboxamide;7-bromo-N-[4-(2-chloro-2,2-difluoroethyl)phenyl]-1-[(2S)-3-hydroxy-2-phenylmethoxypropyl]-2-methylsulfanylbenzimidazole-5-carboxamide;(3S)-6-bromo-N-[4-(2-chloro-2,2-difluoroethyl)phenyl]-3-phenylmethoxy-3,4-dihydro-2H-[1,3]oxazino[3,2-a]benzimidazole-8-carboxamide;(3S)-N-[4-(2-chloro-2,2-difluoroethyl)phenyl]-3-hydroxy-6-(1H-pyrazol-5-yl)-3,4-dihydro-2H-[1,3]oxazino[3,2-a]benzimidazole-8-carboxamide;deuterioethane;oxolane;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-pyrrole;trichloroborane?
The canonical SMILES for (3S)-6-bromo-N-[4-(2-chloro-2,2-difluoroethyl)phenyl]-3-hydroxy-3,4-dihydro-2H-[1,3]oxazino[3,2-a]benzimidazole-8-carboxamide;7-bromo-N-[4-(2-chloro-2,2-difluoroethyl)phenyl]-1-[(2S)-3-hydroxy-2-phenylmethoxypropyl]-2-methylsulfanylbenzimidazole-5-carboxamide;(3S)-6-bromo-N-[4-(2-chloro-2,2-difluoroethyl)phenyl]-3-phenylmethoxy-3,4-dihydro-2H-[1,3]oxazino[3,2-a]benzimidazole-8-carboxamide;(3S)-N-[4-(2-chloro-2,2-difluoroethyl)phenyl]-3-hydroxy-6-(1H-pyrazol-5-yl)-3,4-dihydro-2H-[1,3]oxazino[3,2-a]benzimidazole-8-carboxamide;deuterioethane;oxolane;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-pyrrole;trichloroborane is C1CCOC1.CC1(C)OB(C2=CC=NC2)OC1(C)C.CSc1nc2cc(C(=O)Nc3ccc(CC(F)(F)Cl)cc3)cc(Br)c2n1C[C@@H](CO)OCc1ccccc1.ClB(Cl)Cl.O=C(Nc1ccc(CC(F)(F)Cl)cc1)c1cc(-c2ccn[nH]2)c2c(c1)nc1n2C[C@H](O)CO1.O=C(Nc1ccc(CC(F)(F)Cl)cc1)c1cc(Br)c2c(c1)nc1n2C[C@H](O)CO1.O=C(Nc1ccc(CC(F)(F)Cl)cc1)c1cc(Br)c2c(c1)nc1n2C[C@H](OCc2ccccc2)CO1.[2H]CC.
What is the InChIKey of (3S)-6-bromo-N-[4-(2-chloro-2,2-difluoroethyl)phenyl]-3-hydroxy-3,4-dihydro-2H-[1,3]oxazino[3,2-a]benzimidazole-8-carboxamide;7-bromo-N-[4-(2-chloro-2,2-difluoroethyl)phenyl]-1-[(2S)-3-hydroxy-2-phenylmethoxypropyl]-2-methylsulfanylbenzimidazole-5-carboxamide;(3S)-6-bromo-N-[4-(2-chloro-2,2-difluoroethyl)phenyl]-3-phenylmethoxy-3,4-dihydro-2H-[1,3]oxazino[3,2-a]benzimidazole-8-carboxamide;(3S)-N-[4-(2-chloro-2,2-difluoroethyl)phenyl]-3-hydroxy-6-(1H-pyrazol-5-yl)-3,4-dihydro-2H-[1,3]oxazino[3,2-a]benzimidazole-8-carboxamide;deuterioethane;oxolane;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-pyrrole;trichloroborane?
The InChIKey is ZKRDSWABRWAZJR-OLKNRTNLSA-N. The full InChI is InChI=1S/C27H25BrClF2N3O3S.C26H21BrClF2N3O3.C22H18ClF2N5O3.C19H15BrClF2N3O3.C10H16BNO2.C4H8O.C2H6.BCl3/c1-38-26-33-23-12-19(25(36)32-20-9-7-17(8-10-20)13-27(29,30)31)11-22(28)24(23)34(26)14-21(15-35)37-16-18-5-3-2-4-6-18;27-21-10-18(24(34)31-19-8-6-16(7-9-19)12-26(28,29)30)11-22-23(21)33-13-20(15-36-25(33)32-22)35-14-17-4-2-1-3-5-17;23-22(24,25)9-12-1-3-14(4-2-12)27-20(32)13-7-16(17-5-6-26-29-17)19-18(8-13)28-21-30(19)10-15(31)11-33-21;20-14-5-11(6-15-16(14)26-8-13(27)9-29-18(26)25-15)17(28)24-12-3-1-10(2-4-12)7-19(21,22)23;1-9(2)10(3,4)14-11(13-9)8-5-6-12-7-8;1-2-4-5-3-1;1-2;2-1(3)4/h2-12,21,35H,13-16H2,1H3,(H,32,36);1-11,20H,12-15H2,(H,31,34);1-8,15,31H,9-11H2,(H,26,29)(H,27,32);1-6,13,27H,7-9H2,(H,24,28);5-6H,7H2,1-4H3;1-4H2;1-2H3;/t21-;20-;15-;13-;;;;/m0000..../s1/i;;;;;;1D;.
What are the key properties of (3S)-6-bromo-N-[4-(2-chloro-2,2-difluoroethyl)phenyl]-3-hydroxy-3,4-dihydro-2H-[1,3]oxazino[3,2-a]benzimidazole-8-carboxamide;7-bromo-N-[4-(2-chloro-2,2-difluoroethyl)phenyl]-1-[(2S)-3-hydroxy-2-phenylmethoxypropyl]-2-methylsulfanylbenzimidazole-5-carboxamide;(3S)-6-bromo-N-[4-(2-chloro-2,2-difluoroethyl)phenyl]-3-phenylmethoxy-3,4-dihydro-2H-[1,3]oxazino[3,2-a]benzimidazole-8-carboxamide;(3S)-N-[4-(2-chloro-2,2-difluoroethyl)phenyl]-3-hydroxy-6-(1H-pyrazol-5-yl)-3,4-dihydro-2H-[1,3]oxazino[3,2-a]benzimidazole-8-carboxamide;deuterioethane;oxolane;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-pyrrole;trichloroborane?
(3S)-6-bromo-N-[4-(2-chloro-2,2-difluoroethyl)phenyl]-3-hydroxy-3,4-dihydro-2H-[1,3]oxazino[3,2-a]benzimidazole-8-carboxamide;7-bromo-N-[4-(2-chloro-2,2-difluoroethyl)phenyl]-1-[(2S)-3-hydroxy-2-phenylmethoxypropyl]-2-methylsulfanylbenzimidazole-5-carboxamide;(3S)-6-bromo-N-[4-(2-chloro-2,2-difluoroethyl)phenyl]-3-phenylmethoxy-3,4-dihydro-2H-[1,3]oxazino[3,2-a]benzimidazole-8-carboxamide;(3S)-N-[4-(2-chloro-2,2-difluoroethyl)phenyl]-3-hydroxy-6-(1H-pyrazol-5-yl)-3,4-dihydro-2H-[1,3]oxazino[3,2-a]benzimidazole-8-carboxamide;deuterioethane;oxolane;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-pyrrole;trichloroborane has a molecular weight of 2575.74 g/mol, XLogP of 26.25, 28 rotatable bonds, 8 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-6-bromo-N-[4-(2-chloro-2,2-difluoroethyl)phenyl]-3-hydroxy-3,4-dihydro-2H-[1,3]oxazino[3,2-a]benzimidazole-8-carboxamide;7-bromo-N-[4-(2-chloro-2,2-difluoroethyl)phenyl]-1-[(2S)-3-hydroxy-2-phenylmethoxypropyl]-2-methylsulfanylbenzimidazole-5-carboxamide;(3S)-6-bromo-N-[4-(2-chloro-2,2-difluoroethyl)phenyl]-3-phenylmethoxy-3,4-dihydro-2H-[1,3]oxazino[3,2-a]benzimidazole-8-carboxamide;(3S)-N-[4-(2-chloro-2,2-difluoroethyl)phenyl]-3-hydroxy-6-(1H-pyrazol-5-yl)-3,4-dihydro-2H-[1,3]oxazino[3,2-a]benzimidazole-8-carboxamide;deuterioethane;oxolane;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-pyrrole;trichloroborane is sourced from PubChem (CID 162146898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).