(2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-(4-fluorobenzoyl)-2-oxo-1,6,8,9-tetrahydropyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]propanoic acid

C48H35Cl2FN4O7 — CID 59337512

IUPAC(2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-(4-fluorobenzoyl)-2-oxo-1,6,8,9-tetrahydropyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]propanoic acid
SMILESN#Cc1ccc(-c2ccc(C[C@H](NC(=O)[C@@H]3Cc4cc5c(cc4CN3C(=O)c3ccc(F)cc3)OC(c3ccc(OCc4ccc(Cl)c(Cl)c4)cc3)C(=O)N5)C(=O)O)cc2)cc1
InChIInChI=1S/C48H35Cl2FN4O7/c49-38-18-5-29(19-39(38)50)26-61-37-16-12-32(13-17-37)44-46(57)53-40-21-34-22-42(55(25-35(34)23-43(40)62-44)47(58)33-10-14-36(51)15-11-33)45(56)54-41(48(59)60)20-27-1-6-30(7-2-27)31-8-3-28(24-52)4-9-31/h1-19,21,23,41-42,44H,20,22,25-26H2,(H,53,57)(H,54,56)(H,59,60)/t41-,42-,44?/m0/s1
InChIKeyOHICDXPVSOAXQK-ZKCOFTMWSA-N
MW869.73 g/mol
LogP8.70
Rot. Bonds11

About (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-(4-fluorobenzoyl)-2-oxo-1,6,8,9-tetrahydropyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]propanoic acid

(2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-(4-fluorobenzoyl)-2-oxo-1,6,8,9-tetrahydropyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]propanoic acid (PubChem CID 59337512) has the molecular formula C48H35Cl2FN4O7 and a molecular weight of 869.73 g/mol. Its IUPAC name is (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-(4-fluorobenzoyl)-2-oxo-1,6,8,9-tetrahydropyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-(4-fluorobenzoyl)-2-oxo-1,6,8,9-tetrahydropyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]propanoic acid
PubChem CID59337512
Molecular FormulaC48H35Cl2FN4O7
Molecular Weight869.73 g/mol
Exact Mass868.19
IUPAC Name(2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-(4-fluorobenzoyl)-2-oxo-1,6,8,9-tetrahydropyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]propanoic acid
SMILESN#Cc1ccc(-c2ccc(C[C@H](NC(=O)[C@@H]3Cc4cc5c(cc4CN3C(=O)c3ccc(F)cc3)OC(c3ccc(OCc4ccc(Cl)c(Cl)c4)cc3)C(=O)N5)C(=O)O)cc2)cc1
InChIInChI=1S/C48H35Cl2FN4O7/c49-38-18-5-29(19-39(38)50)26-61-37-16-12-32(13-17-37)44-46(57)53-40-21-34-22-42(55(25-35(34)23-43(40)62-44)47(58)33-10-14-36(51)15-11-33)45(56)54-41(48(59)60)20-27-1-6-30(7-2-27)31-8-3-28(24-52)4-9-31/h1-19,21,23,41-42,44H,20,22,25-26H2,(H,53,57)(H,54,56)(H,59,60)/t41-,42-,44?/m0/s1
InChIKeyOHICDXPVSOAXQK-ZKCOFTMWSA-N
XLogP8.70
TPSA158.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500869.73
LogP ≤ 58.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-(4-fluorobenzoyl)-2-oxo-1,6,8,9-tetrahydropyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-(4-fluorobenzoyl)-2-oxo-1,6,8,9-tetrahydropyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]propanoic acid?
The IUPAC name of (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-(4-fluorobenzoyl)-2-oxo-1,6,8,9-tetrahydropyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]propanoic acid (CID 59337512) is (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-(4-fluorobenzoyl)-2-oxo-1,6,8,9-tetrahydropyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-(4-fluorobenzoyl)-2-oxo-1,6,8,9-tetrahydropyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-(4-fluorobenzoyl)-2-oxo-1,6,8,9-tetrahydropyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]propanoic acid is N#Cc1ccc(-c2ccc(C[C@H](NC(=O)[C@@H]3Cc4cc5c(cc4CN3C(=O)c3ccc(F)cc3)OC(c3ccc(OCc4ccc(Cl)c(Cl)c4)cc3)C(=O)N5)C(=O)O)cc2)cc1.
What is the InChIKey of (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-(4-fluorobenzoyl)-2-oxo-1,6,8,9-tetrahydropyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]propanoic acid?
The InChIKey is OHICDXPVSOAXQK-ZKCOFTMWSA-N. The full InChI is InChI=1S/C48H35Cl2FN4O7/c49-38-18-5-29(19-39(38)50)26-61-37-16-12-32(13-17-37)44-46(57)53-40-21-34-22-42(55(25-35(34)23-43(40)62-44)47(58)33-10-14-36(51)15-11-33)45(56)54-41(48(59)60)20-27-1-6-30(7-2-27)31-8-3-28(24-52)4-9-31/h1-19,21,23,41-42,44H,20,22,25-26H2,(H,53,57)(H,54,56)(H,59,60)/t41-,42-,44?/m0/s1.
What are the key properties of (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-(4-fluorobenzoyl)-2-oxo-1,6,8,9-tetrahydropyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]propanoic acid?
(2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-(4-fluorobenzoyl)-2-oxo-1,6,8,9-tetrahydropyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]propanoic acid has a molecular weight of 869.73 g/mol, XLogP of 8.70, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-(4-fluorobenzoyl)-2-oxo-1,6,8,9-tetrahydropyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]propanoic acid is sourced from PubChem (CID 59337512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).