(3S,8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-1-methyl-2-oxo-7-[(1S)-1-phenylpropyl]-8,9-dihydro-6H-pyrido[4,3-g][1,4]benzoxazine-8-carboxylic acid

C35H32Cl2N2O5 — CID 59337411

IUPAC(3S,8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-1-methyl-2-oxo-7-[(1S)-1-phenylpropyl]-8,9-dihydro-6H-pyrido[4,3-g][1,4]benzoxazine-8-carboxylic acid
SMILESCC[C@@H](c1ccccc1)N1Cc2cc3c(cc2C[C@H]1C(=O)O)N(C)C(=O)[C@H](c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1)O3
InChIInChI=1S/C35H32Cl2N2O5/c1-3-29(22-7-5-4-6-8-22)39-19-25-18-32-30(16-24(25)17-31(39)35(41)42)38(2)34(40)33(44-32)23-10-12-26(13-11-23)43-20-21-9-14-27(36)28(37)15-21/h4-16,18,29,31,33H,3,17,19-20H2,1-2H3,(H,41,42)/t29-,31-,33-/m0/s1
InChIKeyCADSDLSKDZVATC-WXWREJFYSA-N
MW631.56 g/mol
LogP7.63
Rot. Bonds8

About (3S,8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-1-methyl-2-oxo-7-[(1S)-1-phenylpropyl]-8,9-dihydro-6H-pyrido[4,3-g][1,4]benzoxazine-8-carboxylic acid

(3S,8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-1-methyl-2-oxo-7-[(1S)-1-phenylpropyl]-8,9-dihydro-6H-pyrido[4,3-g][1,4]benzoxazine-8-carboxylic acid (PubChem CID 59337411) has the molecular formula C35H32Cl2N2O5 and a molecular weight of 631.56 g/mol. Its IUPAC name is (3S,8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-1-methyl-2-oxo-7-[(1S)-1-phenylpropyl]-8,9-dihydro-6H-pyrido[4,3-g][1,4]benzoxazine-8-carboxylic acid.

Molecular Properties

Compound Name(3S,8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-1-methyl-2-oxo-7-[(1S)-1-phenylpropyl]-8,9-dihydro-6H-pyrido[4,3-g][1,4]benzoxazine-8-carboxylic acid
PubChem CID59337411
Molecular FormulaC35H32Cl2N2O5
Molecular Weight631.56 g/mol
Exact Mass630.17
IUPAC Name(3S,8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-1-methyl-2-oxo-7-[(1S)-1-phenylpropyl]-8,9-dihydro-6H-pyrido[4,3-g][1,4]benzoxazine-8-carboxylic acid
SMILESCC[C@@H](c1ccccc1)N1Cc2cc3c(cc2C[C@H]1C(=O)O)N(C)C(=O)[C@H](c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1)O3
InChIInChI=1S/C35H32Cl2N2O5/c1-3-29(22-7-5-4-6-8-22)39-19-25-18-32-30(16-24(25)17-31(39)35(41)42)38(2)34(40)33(44-32)23-10-12-26(13-11-23)43-20-21-9-14-27(36)28(37)15-21/h4-16,18,29,31,33H,3,17,19-20H2,1-2H3,(H,41,42)/t29-,31-,33-/m0/s1
InChIKeyCADSDLSKDZVATC-WXWREJFYSA-N
XLogP7.63
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.56
LogP ≤ 57.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3S,8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-1-methyl-2-oxo-7-[(1S)-1-phenylpropyl]-8,9-dihydro-6H-pyrido[4,3-g][1,4]benzoxazine-8-carboxylic acid with MolForge

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Related Compounds

(3R)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-1-methyl-2-oxo-7-[(1R)-1-phenylpropyl]-8,9-dihydro-6H-pyrido[4,3-g][1,4]benzoxazine-8-carboxylic acid;1-methyl-4-propan-2-ylcyclohexane
CID 143861537
2-[[(3R,8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-1-methyl-2-oxo-7-[(1S)-1-phenylpropyl]-8,9-dihydro-6H-pyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]propanoic acid
CID 154189056
3-[4-(4-chlorophenyl)phenyl]-2-[[(3R,8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-1-methyl-2-oxo-7-[(1S)-1-phenylpropyl]-8,9-dihydro-6H-pyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]propanoic acid
CID 66923068
methyl 3-[4-(4-chlorophenyl)phenyl]-2-[[(3S,8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-1-methyl-2-oxo-7-[(1S)-1-phenylpropyl]-8,9-dihydro-6H-pyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]propanoate
CID 87206292
3-[4-(4-cyanophenyl)phenyl]-2-[[(3S,8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-1-methyl-2-oxo-7-[(1R)-1-phenylpropyl]-8,9-dihydro-6H-pyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]propanoic acid
CID 66923007
methyl (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(3S,8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-1-methyl-2-oxo-7-[(1R)-1-phenylpropyl]-8,9-dihydro-6H-pyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]propanoate
CID 59337457
(2S)-2-[[7-[carboxy(phenyl)methyl]-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-1-methyl-2-oxo-8,9-dihydro-6H-pyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]-3-[4-(4-cyanophenyl)phenyl]propanoic acid
CID 66923173
3-[4-(4-cyanophenyl)phenyl]-2-[[3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-1-methyl-2-oxo-7-(1-phenylethyl)-8,9-dihydro-6H-pyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]propanoic acid
CID 66923108
7-O-tert-butyl 8-O-methyl 3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-1-methyl-2-oxo-8,9-dihydro-6H-pyrido[4,3-g][1,4]benzoxazine-7,8-dicarboxylate
CID 66922871
(2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-[(2-ethylphenyl)methyl]-1-methyl-2-oxo-8,9-dihydro-6H-pyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]propanoic acid
CID 59337508
methyl (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(3S)-3-(4-hydroxyphenyl)-1-methyl-2-oxo-7-[(1R)-1-phenylpropyl]-8,9-dihydro-6H-pyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]propanoate
CID 163574256
(2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(3S)-7-cyclopentyl-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-1-methyl-2-oxo-8,9-dihydro-6H-pyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]propanoic acid
CID 66923135

Frequently Asked Questions

What is the IUPAC name of (3S,8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-1-methyl-2-oxo-7-[(1S)-1-phenylpropyl]-8,9-dihydro-6H-pyrido[4,3-g][1,4]benzoxazine-8-carboxylic acid?
The IUPAC name of (3S,8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-1-methyl-2-oxo-7-[(1S)-1-phenylpropyl]-8,9-dihydro-6H-pyrido[4,3-g][1,4]benzoxazine-8-carboxylic acid (CID 59337411) is (3S,8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-1-methyl-2-oxo-7-[(1S)-1-phenylpropyl]-8,9-dihydro-6H-pyrido[4,3-g][1,4]benzoxazine-8-carboxylic acid.
What is the SMILES notation for (3S,8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-1-methyl-2-oxo-7-[(1S)-1-phenylpropyl]-8,9-dihydro-6H-pyrido[4,3-g][1,4]benzoxazine-8-carboxylic acid?
The canonical SMILES for (3S,8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-1-methyl-2-oxo-7-[(1S)-1-phenylpropyl]-8,9-dihydro-6H-pyrido[4,3-g][1,4]benzoxazine-8-carboxylic acid is CC[C@@H](c1ccccc1)N1Cc2cc3c(cc2C[C@H]1C(=O)O)N(C)C(=O)[C@H](c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1)O3.
What is the InChIKey of (3S,8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-1-methyl-2-oxo-7-[(1S)-1-phenylpropyl]-8,9-dihydro-6H-pyrido[4,3-g][1,4]benzoxazine-8-carboxylic acid?
The InChIKey is CADSDLSKDZVATC-WXWREJFYSA-N. The full InChI is InChI=1S/C35H32Cl2N2O5/c1-3-29(22-7-5-4-6-8-22)39-19-25-18-32-30(16-24(25)17-31(39)35(41)42)38(2)34(40)33(44-32)23-10-12-26(13-11-23)43-20-21-9-14-27(36)28(37)15-21/h4-16,18,29,31,33H,3,17,19-20H2,1-2H3,(H,41,42)/t29-,31-,33-/m0/s1.
What are the key properties of (3S,8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-1-methyl-2-oxo-7-[(1S)-1-phenylpropyl]-8,9-dihydro-6H-pyrido[4,3-g][1,4]benzoxazine-8-carboxylic acid?
(3S,8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-1-methyl-2-oxo-7-[(1S)-1-phenylpropyl]-8,9-dihydro-6H-pyrido[4,3-g][1,4]benzoxazine-8-carboxylic acid has a molecular weight of 631.56 g/mol, XLogP of 7.63, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-1-methyl-2-oxo-7-[(1S)-1-phenylpropyl]-8,9-dihydro-6H-pyrido[4,3-g][1,4]benzoxazine-8-carboxylic acid is sourced from PubChem (CID 59337411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).