(3S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-8-methoxycarbonyl-2-oxo-1,6,8,9-tetrahydropyrido[4,3-g][1,4]benzoxazine-7-carboxylic acid

C27H22Cl2N2O7 — CID 142791505

About (3S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-8-methoxycarbonyl-2-oxo-1,6,8,9-tetrahydropyrido[4,3-g][1,4]benzoxazine-7-carboxylic acid

(3S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-8-methoxycarbonyl-2-oxo-1,6,8,9-tetrahydropyrido[4,3-g][1,4]benzoxazine-7-carboxylic acid (PubChem CID 142791505) has the molecular formula C27H22Cl2N2O7 and a molecular weight of 557.39 g/mol. Its IUPAC name is (3S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-8-methoxycarbonyl-2-oxo-1,6,8,9-tetrahydropyrido[4,3-g][1,4]benzoxazine-7-carboxylic acid.

Molecular Properties

• Compound Name: (3S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-8-methoxycarbonyl-2-oxo-1,6,8,9-tetrahydropyrido[4,3-g][1,4]benzoxazine-7-carboxylic acid
• PubChem CID: 142791505
• Molecular Formula: C27H22Cl2N2O7
• Molecular Weight: 557.39 g/mol
• Exact Mass: 556.08
• IUPAC Name: (3S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-8-methoxycarbonyl-2-oxo-1,6,8,9-tetrahydropyrido[4,3-g][1,4]benzoxazine-7-carboxylic acid
• SMILES: COC(=O)C1Cc2cc3c(cc2CN1C(=O)O)O[C@@H](c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1)C(=O)N3
• InChI: InChI=1S/C27H22Cl2N2O7/c1-36-26(33)22-10-16-9-21-23(11-17(16)12-31(22)27(34)35)38-24(25(32)30-21)15-3-5-18(6-4-15)37-13-14-2-7-19(28)20(29)8-14/h2-9,11,22,24H,10,12-13H2,1H3,(H,30,32)(H,34,35)/t22?,24-/m0/s1
• InChIKey: JZUYGSUEUZMKJG-GITCGBDTSA-N
• XLogP: 5.22
• TPSA: 114.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.39
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (3S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-8-methoxycarbonyl-2-oxo-1,6,8,9-tetrahydropyrido[4,3-g][1,4]benzoxazine-7-carboxylic acid (CID 142791505) is (3S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-8-methoxycarbonyl-2-oxo-1,6,8,9-tetrahydropyrido[4,3-g][1,4]benzoxazine-7-carboxylic acid.

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

The canonical SMILES for (3S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-8-methoxycarbonyl-2-oxo-1,6,8,9-tetrahydropyrido[4,3-g][1,4]benzoxazine-7-carboxylic acid is COC(=O)C1Cc2cc3c(cc2CN1C(=O)O)O[C@@H](c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1)C(=O)N3.

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

The InChIKey is JZUYGSUEUZMKJG-GITCGBDTSA-N. The full InChI is InChI=1S/C27H22Cl2N2O7/c1-36-26(33)22-10-16-9-21-23(11-17(16)12-31(22)27(34)35)38-24(25(32)30-21)15-3-5-18(6-4-15)37-13-14-2-7-19(28)20(29)8-14/h2-9,11,22,24H,10,12-13H2,1H3,(H,30,32)(H,34,35)/t22?,24-/m0/s1.

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

(3S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-8-methoxycarbonyl-2-oxo-1,6,8,9-tetrahydropyrido[4,3-g][1,4]benzoxazine-7-carboxylic acid has a molecular weight of 557.39 g/mol, XLogP of 5.22, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-8-methoxycarbonyl-2-oxo-1,6,8,9-tetrahydropyrido[4,3-g][1,4]benzoxazine-7-carboxylic acid is sourced from PubChem (CID 142791505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).