(2R,3S)-3-amino-2,5-dimethyl-2,3-dihydropyrido[3,2-b][1,4]oxazepin-4-one;N-[(2R,3S)-2,5-dimethyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-4-fluoro-1-[(4-fluorophenyl)methyl]pyrazole-3-carboxamide;ethyl 4-fluoro-1-[(4-fluorophenyl)methyl]pyrazole-3-carboxylate;methane;hydrochloride

C45H49ClF4N10O7 — CID 160652327

IUPAC(2R,3S)-3-amino-2,5-dimethyl-2,3-dihydropyrido[3,2-b][1,4]oxazepin-4-one;N-[(2R,3S)-2,5-dimethyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-4-fluoro-1-[(4-fluorophenyl)methyl]pyrazole-3-carboxamide;ethyl 4-fluoro-1-[(4-fluorophenyl)methyl]pyrazole-3-carboxylate;methane;hydrochloride
SMILESC.CCOC(=O)c1nn(Cc2ccc(F)cc2)cc1F.C[C@H]1Oc2cccnc2N(C)C(=O)[C@H]1N.C[C@H]1Oc2cccnc2N(C)C(=O)[C@H]1NC(=O)c1nn(Cc2ccc(F)cc2)cc1F.Cl
InChIInChI=1S/C21H19F2N5O3.C13H12F2N2O2.C10H13N3O2.CH4.ClH/c1-12-17(21(30)27(2)19-16(31-12)4-3-9-24-19)25-20(29)18-15(23)11-28(26-18)10-13-5-7-14(22)8-6-13;1-2-19-13(18)12-11(15)8-17(16-12)7-9-3-5-10(14)6-4-9;1-6-8(11)10(14)13(2)9-7(15-6)4-3-5-12-9;;/h3-9,11-12,17H,10H2,1-2H3,(H,25,29);3-6,8H,2,7H2,1H3;3-6,8H,11H2,1-2H3;1H4;1H/t12-,17+;;6-,8+;;/m1.1../s1
InChIKeyWGFJQCGGEMXDRI-OVJFIUIESA-N
MW953.39 g/mol
LogP5.74
Rot. Bonds8

About (2R,3S)-3-amino-2,5-dimethyl-2,3-dihydropyrido[3,2-b][1,4]oxazepin-4-one;N-[(2R,3S)-2,5-dimethyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-4-fluoro-1-[(4-fluorophenyl)methyl]pyrazole-3-carboxamide;ethyl 4-fluoro-1-[(4-fluorophenyl)methyl]pyrazole-3-carboxylate;methane;hydrochloride

(2R,3S)-3-amino-2,5-dimethyl-2,3-dihydropyrido[3,2-b][1,4]oxazepin-4-one;N-[(2R,3S)-2,5-dimethyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-4-fluoro-1-[(4-fluorophenyl)methyl]pyrazole-3-carboxamide;ethyl 4-fluoro-1-[(4-fluorophenyl)methyl]pyrazole-3-carboxylate;methane;hydrochloride (PubChem CID 160652327) has the molecular formula C45H49ClF4N10O7 and a molecular weight of 953.39 g/mol. Its IUPAC name is (2R,3S)-3-amino-2,5-dimethyl-2,3-dihydropyrido[3,2-b][1,4]oxazepin-4-one;N-[(2R,3S)-2,5-dimethyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-4-fluoro-1-[(4-fluorophenyl)methyl]pyrazole-3-carboxamide;ethyl 4-fluoro-1-[(4-fluorophenyl)methyl]pyrazole-3-carboxylate;methane;hydrochloride.

Molecular Properties

Compound Name(2R,3S)-3-amino-2,5-dimethyl-2,3-dihydropyrido[3,2-b][1,4]oxazepin-4-one;N-[(2R,3S)-2,5-dimethyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-4-fluoro-1-[(4-fluorophenyl)methyl]pyrazole-3-carboxamide;ethyl 4-fluoro-1-[(4-fluorophenyl)methyl]pyrazole-3-carboxylate;methane;hydrochloride
PubChem CID160652327
Molecular FormulaC45H49ClF4N10O7
Molecular Weight953.39 g/mol
Exact Mass952.34
IUPAC Name(2R,3S)-3-amino-2,5-dimethyl-2,3-dihydropyrido[3,2-b][1,4]oxazepin-4-one;N-[(2R,3S)-2,5-dimethyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-4-fluoro-1-[(4-fluorophenyl)methyl]pyrazole-3-carboxamide;ethyl 4-fluoro-1-[(4-fluorophenyl)methyl]pyrazole-3-carboxylate;methane;hydrochloride
SMILESC.CCOC(=O)c1nn(Cc2ccc(F)cc2)cc1F.C[C@H]1Oc2cccnc2N(C)C(=O)[C@H]1N.C[C@H]1Oc2cccnc2N(C)C(=O)[C@H]1NC(=O)c1nn(Cc2ccc(F)cc2)cc1F.Cl
InChIInChI=1S/C21H19F2N5O3.C13H12F2N2O2.C10H13N3O2.CH4.ClH/c1-12-17(21(30)27(2)19-16(31-12)4-3-9-24-19)25-20(29)18-15(23)11-28(26-18)10-13-5-7-14(22)8-6-13;1-2-19-13(18)12-11(15)8-17(16-12)7-9-3-5-10(14)6-4-9;1-6-8(11)10(14)13(2)9-7(15-6)4-3-5-12-9;;/h3-9,11-12,17H,10H2,1-2H3,(H,25,29);3-6,8H,2,7H2,1H3;3-6,8H,11H2,1-2H3;1H4;1H/t12-,17+;;6-,8+;;/m1.1../s1
InChIKeyWGFJQCGGEMXDRI-OVJFIUIESA-N
XLogP5.74
TPSA201.92 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500953.39
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Analyze (2R,3S)-3-amino-2,5-dimethyl-2,3-dihydropyrido[3,2-b][1,4]oxazepin-4-one;N-[(2R,3S)-2,5-dimethyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-4-fluoro-1-[(4-fluorophenyl)methyl]pyrazole-3-carboxamide;ethyl 4-fluoro-1-[(4-fluorophenyl)methyl]pyrazole-3-carboxylate;methane;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-amino-2,5-dimethyl-2,3-dihydropyrido[3,2-b][1,4]oxazepin-4-one;N-[(2R,3S)-2,5-dimethyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-4-fluoro-1-[(4-fluorophenyl)methyl]pyrazole-3-carboxamide;ethyl 4-fluoro-1-[(4-fluorophenyl)methyl]pyrazole-3-carboxylate;methane;hydrochloride?
The IUPAC name of (2R,3S)-3-amino-2,5-dimethyl-2,3-dihydropyrido[3,2-b][1,4]oxazepin-4-one;N-[(2R,3S)-2,5-dimethyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-4-fluoro-1-[(4-fluorophenyl)methyl]pyrazole-3-carboxamide;ethyl 4-fluoro-1-[(4-fluorophenyl)methyl]pyrazole-3-carboxylate;methane;hydrochloride (CID 160652327) is (2R,3S)-3-amino-2,5-dimethyl-2,3-dihydropyrido[3,2-b][1,4]oxazepin-4-one;N-[(2R,3S)-2,5-dimethyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-4-fluoro-1-[(4-fluorophenyl)methyl]pyrazole-3-carboxamide;ethyl 4-fluoro-1-[(4-fluorophenyl)methyl]pyrazole-3-carboxylate;methane;hydrochloride.
What is the SMILES notation for (2R,3S)-3-amino-2,5-dimethyl-2,3-dihydropyrido[3,2-b][1,4]oxazepin-4-one;N-[(2R,3S)-2,5-dimethyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-4-fluoro-1-[(4-fluorophenyl)methyl]pyrazole-3-carboxamide;ethyl 4-fluoro-1-[(4-fluorophenyl)methyl]pyrazole-3-carboxylate;methane;hydrochloride?
The canonical SMILES for (2R,3S)-3-amino-2,5-dimethyl-2,3-dihydropyrido[3,2-b][1,4]oxazepin-4-one;N-[(2R,3S)-2,5-dimethyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-4-fluoro-1-[(4-fluorophenyl)methyl]pyrazole-3-carboxamide;ethyl 4-fluoro-1-[(4-fluorophenyl)methyl]pyrazole-3-carboxylate;methane;hydrochloride is C.CCOC(=O)c1nn(Cc2ccc(F)cc2)cc1F.C[C@H]1Oc2cccnc2N(C)C(=O)[C@H]1N.C[C@H]1Oc2cccnc2N(C)C(=O)[C@H]1NC(=O)c1nn(Cc2ccc(F)cc2)cc1F.Cl.
What is the InChIKey of (2R,3S)-3-amino-2,5-dimethyl-2,3-dihydropyrido[3,2-b][1,4]oxazepin-4-one;N-[(2R,3S)-2,5-dimethyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-4-fluoro-1-[(4-fluorophenyl)methyl]pyrazole-3-carboxamide;ethyl 4-fluoro-1-[(4-fluorophenyl)methyl]pyrazole-3-carboxylate;methane;hydrochloride?
The InChIKey is WGFJQCGGEMXDRI-OVJFIUIESA-N. The full InChI is InChI=1S/C21H19F2N5O3.C13H12F2N2O2.C10H13N3O2.CH4.ClH/c1-12-17(21(30)27(2)19-16(31-12)4-3-9-24-19)25-20(29)18-15(23)11-28(26-18)10-13-5-7-14(22)8-6-13;1-2-19-13(18)12-11(15)8-17(16-12)7-9-3-5-10(14)6-4-9;1-6-8(11)10(14)13(2)9-7(15-6)4-3-5-12-9;;/h3-9,11-12,17H,10H2,1-2H3,(H,25,29);3-6,8H,2,7H2,1H3;3-6,8H,11H2,1-2H3;1H4;1H/t12-,17+;;6-,8+;;/m1.1../s1.
What are the key properties of (2R,3S)-3-amino-2,5-dimethyl-2,3-dihydropyrido[3,2-b][1,4]oxazepin-4-one;N-[(2R,3S)-2,5-dimethyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-4-fluoro-1-[(4-fluorophenyl)methyl]pyrazole-3-carboxamide;ethyl 4-fluoro-1-[(4-fluorophenyl)methyl]pyrazole-3-carboxylate;methane;hydrochloride?
(2R,3S)-3-amino-2,5-dimethyl-2,3-dihydropyrido[3,2-b][1,4]oxazepin-4-one;N-[(2R,3S)-2,5-dimethyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-4-fluoro-1-[(4-fluorophenyl)methyl]pyrazole-3-carboxamide;ethyl 4-fluoro-1-[(4-fluorophenyl)methyl]pyrazole-3-carboxylate;methane;hydrochloride has a molecular weight of 953.39 g/mol, XLogP of 5.74, 8 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-amino-2,5-dimethyl-2,3-dihydropyrido[3,2-b][1,4]oxazepin-4-one;N-[(2R,3S)-2,5-dimethyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-4-fluoro-1-[(4-fluorophenyl)methyl]pyrazole-3-carboxamide;ethyl 4-fluoro-1-[(4-fluorophenyl)methyl]pyrazole-3-carboxylate;methane;hydrochloride is sourced from PubChem (CID 160652327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).