(3S)-8-[[(2S)-3-[4-(4-cyanophenyl)phenyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-3-(4-hydroxyphenyl)-2-oxo-1,6,8,9-tetrahydropyrido[4,3-g][1,4]benzoxazine-7-carboxylic acid

C36H30N4O8 — CID 154108602

About (3S)-8-[[(2S)-3-[4-(4-cyanophenyl)phenyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-3-(4-hydroxyphenyl)-2-oxo-1,6,8,9-tetrahydropyrido[4,3-g][1,4]benzoxazine-7-carboxylic acid

(3S)-8-[[(2S)-3-[4-(4-cyanophenyl)phenyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-3-(4-hydroxyphenyl)-2-oxo-1,6,8,9-tetrahydropyrido[4,3-g][1,4]benzoxazine-7-carboxylic acid (PubChem CID 154108602) has the molecular formula C36H30N4O8 and a molecular weight of 646.66 g/mol. Its IUPAC name is (3S)-8-[[(2S)-3-[4-(4-cyanophenyl)phenyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-3-(4-hydroxyphenyl)-2-oxo-1,6,8,9-tetrahydropyrido[4,3-g][1,4]benzoxazine-7-carboxylic acid.

Molecular Properties

• Compound Name: (3S)-8-[[(2S)-3-[4-(4-cyanophenyl)phenyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-3-(4-hydroxyphenyl)-2-oxo-1,6,8,9-tetrahydropyrido[4,3-g][1,4]benzoxazine-7-carboxylic acid
• PubChem CID: 154108602
• Molecular Formula: C36H30N4O8
• Molecular Weight: 646.66 g/mol
• Exact Mass: 646.21
• IUPAC Name: (3S)-8-[[(2S)-3-[4-(4-cyanophenyl)phenyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-3-(4-hydroxyphenyl)-2-oxo-1,6,8,9-tetrahydropyrido[4,3-g][1,4]benzoxazine-7-carboxylic acid
• SMILES: COC(=O)[C@H](Cc1ccc(-c2ccc(C#N)cc2)cc1)NC(=O)C1Cc2cc3c(cc2CN1C(=O)O)O[C@@H](c1ccc(O)cc1)C(=O)N3
• InChI: InChI=1S/C36H30N4O8/c1-47-35(44)29(14-20-2-6-22(7-3-20)23-8-4-21(18-37)5-9-23)39-33(42)30-16-25-15-28-31(17-26(25)19-40(30)36(45)46)48-32(34(43)38-28)24-10-12-27(41)13-11-24/h2-13,15,17,29-30,32,41H,14,16,19H2,1H3,(H,38,43)(H,39,42)(H,45,46)/t29-,30?,32-/m0/s1
• InChIKey: XKVQWOQDRCUIRY-ZZHQMQBJSA-N
• XLogP: 4.31
• TPSA: 178.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	646.66
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (3S)-8-[[(2S)-3-[4-(4-cyanophenyl)phenyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-3-(4-hydroxyphenyl)-2-oxo-1,6,8,9-tetrahydropyrido[4,3-g][1,4]benzoxazine-7-carboxylic acid (CID 154108602) is (3S)-8-[[(2S)-3-[4-(4-cyanophenyl)phenyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-3-(4-hydroxyphenyl)-2-oxo-1,6,8,9-tetrahydropyrido[4,3-g][1,4]benzoxazine-7-carboxylic acid.

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

The canonical SMILES for (3S)-8-[[(2S)-3-[4-(4-cyanophenyl)phenyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-3-(4-hydroxyphenyl)-2-oxo-1,6,8,9-tetrahydropyrido[4,3-g][1,4]benzoxazine-7-carboxylic acid is COC(=O)[C@H](Cc1ccc(-c2ccc(C#N)cc2)cc1)NC(=O)C1Cc2cc3c(cc2CN1C(=O)O)O[C@@H](c1ccc(O)cc1)C(=O)N3.

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

The InChIKey is XKVQWOQDRCUIRY-ZZHQMQBJSA-N. The full InChI is InChI=1S/C36H30N4O8/c1-47-35(44)29(14-20-2-6-22(7-3-20)23-8-4-21(18-37)5-9-23)39-33(42)30-16-25-15-28-31(17-26(25)19-40(30)36(45)46)48-32(34(43)38-28)24-10-12-27(41)13-11-24/h2-13,15,17,29-30,32,41H,14,16,19H2,1H3,(H,38,43)(H,39,42)(H,45,46)/t29-,30?,32-/m0/s1.

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

(3S)-8-[[(2S)-3-[4-(4-cyanophenyl)phenyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-3-(4-hydroxyphenyl)-2-oxo-1,6,8,9-tetrahydropyrido[4,3-g][1,4]benzoxazine-7-carboxylic acid has a molecular weight of 646.66 g/mol, XLogP of 4.31, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-8-[[(2S)-3-[4-(4-cyanophenyl)phenyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-3-(4-hydroxyphenyl)-2-oxo-1,6,8,9-tetrahydropyrido[4,3-g][1,4]benzoxazine-7-carboxylic acid is sourced from PubChem (CID 154108602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).