tert-butyl 4-[4-[(1-benzhydrylazetidin-3-yl)methyl]-7-bromo-6-chloro-3-oxo-1,4-benzoxazin-2-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[(1-benzhydrylazetidin-3-yl)methyl]-6-chloro-7-(3-methylnaphthalen-1-yl)-3-oxo-1,4-benzoxazin-2-yl]piperidine-1-carboxylate;[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl] 2,2-dimethylpropanoate

C102H114BBrCl2N6O12 — CID 163774962

IUPACtert-butyl 4-[4-[(1-benzhydrylazetidin-3-yl)methyl]-7-bromo-6-chloro-3-oxo-1,4-benzoxazin-2-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[(1-benzhydrylazetidin-3-yl)methyl]-6-chloro-7-(3-methylnaphthalen-1-yl)-3-oxo-1,4-benzoxazin-2-yl]piperidine-1-carboxylate;[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)Oc1cc(B2OC(C)(C)C(C)(C)O2)c2ccccc2c1.CC(C)(C)OC(=O)N1CCC(C2Oc3cc(Br)c(Cl)cc3N(CC3CN(C(c4ccccc4)c4ccccc4)C3)C2=O)CC1.Cc1cc(-c2cc3c(cc2Cl)N(CC2CN(C(c4ccccc4)c4ccccc4)C2)C(=O)C(C2CCN(C(=O)OC(C)(C)C)CC2)O3)c2ccccc2c1
InChIInChI=1S/C46H48ClN3O4.C35H39BrClN3O4.C21H27BO4/c1-30-23-35-17-11-12-18-36(35)37(24-30)38-25-41-40(26-39(38)47)50(44(51)43(53-41)34-19-21-48(22-20-34)45(52)54-46(2,3)4)29-31-27-49(28-31)42(32-13-7-5-8-14-32)33-15-9-6-10-16-33;1-35(2,3)44-34(42)38-16-14-26(15-17-38)32-33(41)40(29-19-28(37)27(36)18-30(29)43-32)22-23-20-39(21-23)31(24-10-6-4-7-11-24)25-12-8-5-9-13-25;1-19(2,3)18(23)24-15-12-14-10-8-9-11-16(14)17(13-15)22-25-20(4,5)21(6,7)26-22/h5-18,23-26,31,34,42-43H,19-22,27-29H2,1-4H3;4-13,18-19,23,26,31-32H,14-17,20-22H2,1-3H3;8-13H,1-7H3
InChIKeyMJPQODMQCOYALZ-UHFFFAOYSA-N
MW1777.69 g/mol
LogP21.59
Rot. Bonds15

About tert-butyl 4-[4-[(1-benzhydrylazetidin-3-yl)methyl]-7-bromo-6-chloro-3-oxo-1,4-benzoxazin-2-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[(1-benzhydrylazetidin-3-yl)methyl]-6-chloro-7-(3-methylnaphthalen-1-yl)-3-oxo-1,4-benzoxazin-2-yl]piperidine-1-carboxylate;[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl] 2,2-dimethylpropanoate

tert-butyl 4-[4-[(1-benzhydrylazetidin-3-yl)methyl]-7-bromo-6-chloro-3-oxo-1,4-benzoxazin-2-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[(1-benzhydrylazetidin-3-yl)methyl]-6-chloro-7-(3-methylnaphthalen-1-yl)-3-oxo-1,4-benzoxazin-2-yl]piperidine-1-carboxylate;[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl] 2,2-dimethylpropanoate (PubChem CID 163774962) has the molecular formula C102H114BBrCl2N6O12 and a molecular weight of 1777.69 g/mol. Its IUPAC name is tert-butyl 4-[4-[(1-benzhydrylazetidin-3-yl)methyl]-7-bromo-6-chloro-3-oxo-1,4-benzoxazin-2-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[(1-benzhydrylazetidin-3-yl)methyl]-6-chloro-7-(3-methylnaphthalen-1-yl)-3-oxo-1,4-benzoxazin-2-yl]piperidine-1-carboxylate;[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Nametert-butyl 4-[4-[(1-benzhydrylazetidin-3-yl)methyl]-7-bromo-6-chloro-3-oxo-1,4-benzoxazin-2-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[(1-benzhydrylazetidin-3-yl)methyl]-6-chloro-7-(3-methylnaphthalen-1-yl)-3-oxo-1,4-benzoxazin-2-yl]piperidine-1-carboxylate;[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl] 2,2-dimethylpropanoate
PubChem CID163774962
Molecular FormulaC102H114BBrCl2N6O12
Molecular Weight1777.69 g/mol
Exact Mass1774.71
IUPAC Nametert-butyl 4-[4-[(1-benzhydrylazetidin-3-yl)methyl]-7-bromo-6-chloro-3-oxo-1,4-benzoxazin-2-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[(1-benzhydrylazetidin-3-yl)methyl]-6-chloro-7-(3-methylnaphthalen-1-yl)-3-oxo-1,4-benzoxazin-2-yl]piperidine-1-carboxylate;[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)Oc1cc(B2OC(C)(C)C(C)(C)O2)c2ccccc2c1.CC(C)(C)OC(=O)N1CCC(C2Oc3cc(Br)c(Cl)cc3N(CC3CN(C(c4ccccc4)c4ccccc4)C3)C2=O)CC1.Cc1cc(-c2cc3c(cc2Cl)N(CC2CN(C(c4ccccc4)c4ccccc4)C2)C(=O)C(C2CCN(C(=O)OC(C)(C)C)CC2)O3)c2ccccc2c1
InChIInChI=1S/C46H48ClN3O4.C35H39BrClN3O4.C21H27BO4/c1-30-23-35-17-11-12-18-36(35)37(24-30)38-25-41-40(26-39(38)47)50(44(51)43(53-41)34-19-21-48(22-20-34)45(52)54-46(2,3)4)29-31-27-49(28-31)42(32-13-7-5-8-14-32)33-15-9-6-10-16-33;1-35(2,3)44-34(42)38-16-14-26(15-17-38)32-33(41)40(29-19-28(37)27(36)18-30(29)43-32)22-23-20-39(21-23)31(24-10-6-4-7-11-24)25-12-8-5-9-13-25;1-19(2,3)18(23)24-15-12-14-10-8-9-11-16(14)17(13-15)22-25-20(4,5)21(6,7)26-22/h5-18,23-26,31,34,42-43H,19-22,27-29H2,1-4H3;4-13,18-19,23,26,31-32H,14-17,20-22H2,1-3H3;8-13H,1-7H3
InChIKeyMJPQODMQCOYALZ-UHFFFAOYSA-N
XLogP21.59
TPSA169.40 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms124
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001777.69
LogP ≤ 521.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[4-[(1-benzhydrylazetidin-3-yl)methyl]-7-bromo-6-chloro-3-oxo-1,4-benzoxazin-2-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[(1-benzhydrylazetidin-3-yl)methyl]-6-chloro-7-(3-methylnaphthalen-1-yl)-3-oxo-1,4-benzoxazin-2-yl]piperidine-1-carboxylate;[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl] 2,2-dimethylpropanoate 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

tert-butyl 4-[4-(azetidin-3-ylmethyl)-6-chloro-7-(3-methylnaphthalen-1-yl)-3-oxo-1,4-benzoxazin-2-yl]piperidine-1-carboxylate
CID 163482639
[4-[6-chloro-2-(1-methylpiperidin-4-yl)-3-oxo-4-[(1-prop-2-enoylazetidin-3-yl)methyl]-1,4-benzoxazin-7-yl]naphthalen-2-yl] 2,2-dimethylpropanoate
CID 146242332
tert-butyl 3-[[6-chloro-7-[3-(2,2-dimethylpropanoyloxy)naphthalen-1-yl]-3-oxo-2-(piperazin-1-ylmethyl)-1,4-benzoxazin-4-yl]methyl]azetidine-1-carboxylate
CID 146242512
[4-[6-chloro-3-oxo-4-[(1-prop-2-enoylazetidin-3-yl)methyl]-2-(pyrrolidin-1-ylmethyl)-1,4-benzoxazin-7-yl]naphthalen-2-yl] 2,2-dimethylpropanoate
CID 146242623
tert-butyl 3-[[7-chloro-3-hydroxy-6-(3-hydroxynaphthalen-1-yl)-2-oxo-3,4-dihydroquinoxalin-1-yl]methyl]azetidine-1-carboxylate
CID 166816529
tert-butyl 3-[[6-bromo-7-[3-(methoxymethoxy)naphthalen-1-yl]-3-oxo-1,4-benzoxazin-4-yl]methyl]azetidine-1-carboxylate
CID 146242382
[5-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl] 2,2-dimethylpropanoate
CID 170560636
2-[(1-benzhydrylazetidin-3-yl)methylamino]-5-bromo-4-chlorophenol;tert-butyl 4-[1-[2-[(1-benzhydrylazetidin-3-yl)methylamino]-5-bromo-4-chlorophenoxy]-2-methoxy-2-oxoethyl]piperidine-1-carboxylate;tert-butyl 4-(1-bromo-2-methoxy-2-oxoethyl)piperidine-1-carboxylate
CID 163947554
2-[5-bromo-4-chloro-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methylamino]phenoxy]-3-pyrrolidin-1-ylpropanoic acid;tert-butyl 3-[[7-bromo-6-chloro-3-oxo-2-(pyrrolidin-1-ylmethyl)-1,4-benzoxazin-4-yl]methyl]azetidine-1-carboxylate
CID 163874099
tert-butyl 4-[4-cyclopropyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine-1-carboxylate
CID 172644335
tert-butyl 4-[[2,4,5-trioxo-3-(1-phenylethyl)imidazolidin-1-yl]methyl]piperidine-1-carboxylate
CID 86813725
(2S)-6-chloro-7-(3-hydroxynaphthalen-1-yl)-2-(2-piperidin-1-ylethyl)-4-[(1-prop-2-enoylazetidin-3-yl)methyl]-1,4-benzoxazin-3-one
CID 163521790

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[(1-benzhydrylazetidin-3-yl)methyl]-7-bromo-6-chloro-3-oxo-1,4-benzoxazin-2-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[(1-benzhydrylazetidin-3-yl)methyl]-6-chloro-7-(3-methylnaphthalen-1-yl)-3-oxo-1,4-benzoxazin-2-yl]piperidine-1-carboxylate;[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl] 2,2-dimethylpropanoate?
The IUPAC name of tert-butyl 4-[4-[(1-benzhydrylazetidin-3-yl)methyl]-7-bromo-6-chloro-3-oxo-1,4-benzoxazin-2-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[(1-benzhydrylazetidin-3-yl)methyl]-6-chloro-7-(3-methylnaphthalen-1-yl)-3-oxo-1,4-benzoxazin-2-yl]piperidine-1-carboxylate;[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl] 2,2-dimethylpropanoate (CID 163774962) is tert-butyl 4-[4-[(1-benzhydrylazetidin-3-yl)methyl]-7-bromo-6-chloro-3-oxo-1,4-benzoxazin-2-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[(1-benzhydrylazetidin-3-yl)methyl]-6-chloro-7-(3-methylnaphthalen-1-yl)-3-oxo-1,4-benzoxazin-2-yl]piperidine-1-carboxylate;[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for tert-butyl 4-[4-[(1-benzhydrylazetidin-3-yl)methyl]-7-bromo-6-chloro-3-oxo-1,4-benzoxazin-2-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[(1-benzhydrylazetidin-3-yl)methyl]-6-chloro-7-(3-methylnaphthalen-1-yl)-3-oxo-1,4-benzoxazin-2-yl]piperidine-1-carboxylate;[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl] 2,2-dimethylpropanoate?
The canonical SMILES for tert-butyl 4-[4-[(1-benzhydrylazetidin-3-yl)methyl]-7-bromo-6-chloro-3-oxo-1,4-benzoxazin-2-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[(1-benzhydrylazetidin-3-yl)methyl]-6-chloro-7-(3-methylnaphthalen-1-yl)-3-oxo-1,4-benzoxazin-2-yl]piperidine-1-carboxylate;[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)Oc1cc(B2OC(C)(C)C(C)(C)O2)c2ccccc2c1.CC(C)(C)OC(=O)N1CCC(C2Oc3cc(Br)c(Cl)cc3N(CC3CN(C(c4ccccc4)c4ccccc4)C3)C2=O)CC1.Cc1cc(-c2cc3c(cc2Cl)N(CC2CN(C(c4ccccc4)c4ccccc4)C2)C(=O)C(C2CCN(C(=O)OC(C)(C)C)CC2)O3)c2ccccc2c1.
What is the InChIKey of tert-butyl 4-[4-[(1-benzhydrylazetidin-3-yl)methyl]-7-bromo-6-chloro-3-oxo-1,4-benzoxazin-2-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[(1-benzhydrylazetidin-3-yl)methyl]-6-chloro-7-(3-methylnaphthalen-1-yl)-3-oxo-1,4-benzoxazin-2-yl]piperidine-1-carboxylate;[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl] 2,2-dimethylpropanoate?
The InChIKey is MJPQODMQCOYALZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H48ClN3O4.C35H39BrClN3O4.C21H27BO4/c1-30-23-35-17-11-12-18-36(35)37(24-30)38-25-41-40(26-39(38)47)50(44(51)43(53-41)34-19-21-48(22-20-34)45(52)54-46(2,3)4)29-31-27-49(28-31)42(32-13-7-5-8-14-32)33-15-9-6-10-16-33;1-35(2,3)44-34(42)38-16-14-26(15-17-38)32-33(41)40(29-19-28(37)27(36)18-30(29)43-32)22-23-20-39(21-23)31(24-10-6-4-7-11-24)25-12-8-5-9-13-25;1-19(2,3)18(23)24-15-12-14-10-8-9-11-16(14)17(13-15)22-25-20(4,5)21(6,7)26-22/h5-18,23-26,31,34,42-43H,19-22,27-29H2,1-4H3;4-13,18-19,23,26,31-32H,14-17,20-22H2,1-3H3;8-13H,1-7H3.
What are the key properties of tert-butyl 4-[4-[(1-benzhydrylazetidin-3-yl)methyl]-7-bromo-6-chloro-3-oxo-1,4-benzoxazin-2-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[(1-benzhydrylazetidin-3-yl)methyl]-6-chloro-7-(3-methylnaphthalen-1-yl)-3-oxo-1,4-benzoxazin-2-yl]piperidine-1-carboxylate;[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl] 2,2-dimethylpropanoate?
tert-butyl 4-[4-[(1-benzhydrylazetidin-3-yl)methyl]-7-bromo-6-chloro-3-oxo-1,4-benzoxazin-2-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[(1-benzhydrylazetidin-3-yl)methyl]-6-chloro-7-(3-methylnaphthalen-1-yl)-3-oxo-1,4-benzoxazin-2-yl]piperidine-1-carboxylate;[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl] 2,2-dimethylpropanoate has a molecular weight of 1777.69 g/mol, XLogP of 21.59, 15 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[(1-benzhydrylazetidin-3-yl)methyl]-7-bromo-6-chloro-3-oxo-1,4-benzoxazin-2-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[(1-benzhydrylazetidin-3-yl)methyl]-6-chloro-7-(3-methylnaphthalen-1-yl)-3-oxo-1,4-benzoxazin-2-yl]piperidine-1-carboxylate;[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 163774962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).