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

C48H33Cl2F3N4O7 — CID 87206197

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

3-[4-(4-cyanophenyl)phenyl]-2-[[(3S,8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2-oxo-7-(2,4,6-trifluorobenzoyl)-1,6,8,9-tetrahydropyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]propanoic acid (PubChem CID 87206197) has the molecular formula C48H33Cl2F3N4O7 and a molecular weight of 905.71 g/mol. Its IUPAC name is 3-[4-(4-cyanophenyl)phenyl]-2-[[(3S,8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2-oxo-7-(2,4,6-trifluorobenzoyl)-1,6,8,9-tetrahydropyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[4-(4-cyanophenyl)phenyl]-2-[[(3S,8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2-oxo-7-(2,4,6-trifluorobenzoyl)-1,6,8,9-tetrahydropyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]propanoic acid
• PubChem CID: 87206197
• Molecular Formula: C48H33Cl2F3N4O7
• Molecular Weight: 905.71 g/mol
• Exact Mass: 904.17
• IUPAC Name: 3-[4-(4-cyanophenyl)phenyl]-2-[[(3S,8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2-oxo-7-(2,4,6-trifluorobenzoyl)-1,6,8,9-tetrahydropyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]propanoic acid
• SMILES: N#Cc1ccc(-c2ccc(CC(NC(=O)[C@@H]3Cc4cc5c(cc4CN3C(=O)c3c(F)cc(F)cc3F)O[C@@H](c3ccc(OCc4ccc(Cl)c(Cl)c4)cc3)C(=O)N5)C(=O)O)cc2)cc1
• InChI: InChI=1S/C48H33Cl2F3N4O7/c49-35-14-5-27(15-36(35)50)24-63-34-12-10-30(11-13-34)44-46(59)55-39-17-31-18-41(57(23-32(31)19-42(39)64-44)47(60)43-37(52)20-33(51)21-38(43)53)45(58)56-40(48(61)62)16-25-1-6-28(7-2-25)29-8-3-26(22-54)4-9-29/h1-15,17,19-21,40-41,44H,16,18,23-24H2,(H,55,59)(H,56,58)(H,61,62)/t40?,41-,44-/m0/s1
• InChIKey: OJDOHMPBJTYOOR-QDIGRPDYSA-N
• XLogP: 8.98
• TPSA: 158.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	905.71
LogP ≤ 5	8.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-cyanophenyl)phenyl]-2-[[(3S,8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2-oxo-7-(2,4,6-trifluorobenzoyl)-1,6,8,9-tetrahydropyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]propanoic acid?

The IUPAC name of 3-[4-(4-cyanophenyl)phenyl]-2-[[(3S,8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2-oxo-7-(2,4,6-trifluorobenzoyl)-1,6,8,9-tetrahydropyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]propanoic acid (CID 87206197) is 3-[4-(4-cyanophenyl)phenyl]-2-[[(3S,8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2-oxo-7-(2,4,6-trifluorobenzoyl)-1,6,8,9-tetrahydropyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]propanoic acid.

What is the SMILES notation for 3-[4-(4-cyanophenyl)phenyl]-2-[[(3S,8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2-oxo-7-(2,4,6-trifluorobenzoyl)-1,6,8,9-tetrahydropyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]propanoic acid?

The canonical SMILES for 3-[4-(4-cyanophenyl)phenyl]-2-[[(3S,8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2-oxo-7-(2,4,6-trifluorobenzoyl)-1,6,8,9-tetrahydropyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]propanoic acid is N#Cc1ccc(-c2ccc(CC(NC(=O)[C@@H]3Cc4cc5c(cc4CN3C(=O)c3c(F)cc(F)cc3F)O[C@@H](c3ccc(OCc4ccc(Cl)c(Cl)c4)cc3)C(=O)N5)C(=O)O)cc2)cc1.

What is the InChIKey of 3-[4-(4-cyanophenyl)phenyl]-2-[[(3S,8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2-oxo-7-(2,4,6-trifluorobenzoyl)-1,6,8,9-tetrahydropyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]propanoic acid?

The InChIKey is OJDOHMPBJTYOOR-QDIGRPDYSA-N. The full InChI is InChI=1S/C48H33Cl2F3N4O7/c49-35-14-5-27(15-36(35)50)24-63-34-12-10-30(11-13-34)44-46(59)55-39-17-31-18-41(57(23-32(31)19-42(39)64-44)47(60)43-37(52)20-33(51)21-38(43)53)45(58)56-40(48(61)62)16-25-1-6-28(7-2-25)29-8-3-26(22-54)4-9-29/h1-15,17,19-21,40-41,44H,16,18,23-24H2,(H,55,59)(H,56,58)(H,61,62)/t40?,41-,44-/m0/s1.

What are the key properties of 3-[4-(4-cyanophenyl)phenyl]-2-[[(3S,8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2-oxo-7-(2,4,6-trifluorobenzoyl)-1,6,8,9-tetrahydropyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]propanoic acid?

3-[4-(4-cyanophenyl)phenyl]-2-[[(3S,8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2-oxo-7-(2,4,6-trifluorobenzoyl)-1,6,8,9-tetrahydropyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]propanoic acid has a molecular weight of 905.71 g/mol, XLogP of 8.98, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(4-cyanophenyl)phenyl]-2-[[(3S,8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2-oxo-7-(2,4,6-trifluorobenzoyl)-1,6,8,9-tetrahydropyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]propanoic acid is sourced from PubChem (CID 87206197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).