N-[(1R)-3-(1H-benzimidazol-2-yl)cyclohexyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide;2,3-dihydroxybutanedioic acid

C26H28N4O9 — CID 157284577

About N-[(1R)-3-(1H-benzimidazol-2-yl)cyclohexyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide;2,3-dihydroxybutanedioic acid

N-[(1R)-3-(1H-benzimidazol-2-yl)cyclohexyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide;2,3-dihydroxybutanedioic acid (PubChem CID 157284577) has the molecular formula C26H28N4O9 and a molecular weight of 540.53 g/mol. Its IUPAC name is N-[(1R)-3-(1H-benzimidazol-2-yl)cyclohexyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide;2,3-dihydroxybutanedioic acid.

Molecular Properties

• Compound Name: N-[(1R)-3-(1H-benzimidazol-2-yl)cyclohexyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide;2,3-dihydroxybutanedioic acid
• PubChem CID: 157284577
• Molecular Formula: C26H28N4O9
• Molecular Weight: 540.53 g/mol
• Exact Mass: 540.19
• IUPAC Name: N-[(1R)-3-(1H-benzimidazol-2-yl)cyclohexyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide;2,3-dihydroxybutanedioic acid
• SMILES: O=C(O)C(O)C(O)C(=O)O.O=C1COc2ccc(C(=O)N[C@@H]3CCCC(c4nc5ccccc5[nH]4)C3)cc2N1
• InChI: InChI=1S/C22H22N4O3.C4H6O6/c27-20-12-29-19-9-8-14(11-18(19)24-20)22(28)23-15-5-3-4-13(10-15)21-25-16-6-1-2-7-17(16)26-21;5-1(3(7)8)2(6)4(9)10/h1-2,6-9,11,13,15H,3-5,10,12H2,(H,23,28)(H,24,27)(H,25,26);1-2,5-6H,(H,7,8)(H,9,10)/t13?,15-;/m1./s1
• InChIKey: BABMTCZFSOBAKF-UQKHFXBCSA-N
• XLogP: 1.23
• TPSA: 211.17 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.53
LogP ≤ 5	1.23
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-3-(1H-benzimidazol-2-yl)cyclohexyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide;2,3-dihydroxybutanedioic acid?

The IUPAC name of N-[(1R)-3-(1H-benzimidazol-2-yl)cyclohexyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide;2,3-dihydroxybutanedioic acid (CID 157284577) is N-[(1R)-3-(1H-benzimidazol-2-yl)cyclohexyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide;2,3-dihydroxybutanedioic acid.

What is the SMILES notation for N-[(1R)-3-(1H-benzimidazol-2-yl)cyclohexyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide;2,3-dihydroxybutanedioic acid?

The canonical SMILES for N-[(1R)-3-(1H-benzimidazol-2-yl)cyclohexyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide;2,3-dihydroxybutanedioic acid is O=C(O)C(O)C(O)C(=O)O.O=C1COc2ccc(C(=O)N[C@@H]3CCCC(c4nc5ccccc5[nH]4)C3)cc2N1.

What is the InChIKey of N-[(1R)-3-(1H-benzimidazol-2-yl)cyclohexyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide;2,3-dihydroxybutanedioic acid?

The InChIKey is BABMTCZFSOBAKF-UQKHFXBCSA-N. The full InChI is InChI=1S/C22H22N4O3.C4H6O6/c27-20-12-29-19-9-8-14(11-18(19)24-20)22(28)23-15-5-3-4-13(10-15)21-25-16-6-1-2-7-17(16)26-21;5-1(3(7)8)2(6)4(9)10/h1-2,6-9,11,13,15H,3-5,10,12H2,(H,23,28)(H,24,27)(H,25,26);1-2,5-6H,(H,7,8)(H,9,10)/t13?,15-;/m1./s1.

What are the key properties of N-[(1R)-3-(1H-benzimidazol-2-yl)cyclohexyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide;2,3-dihydroxybutanedioic acid?

N-[(1R)-3-(1H-benzimidazol-2-yl)cyclohexyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide;2,3-dihydroxybutanedioic acid has a molecular weight of 540.53 g/mol, XLogP of 1.23, 6 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-3-(1H-benzimidazol-2-yl)cyclohexyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide;2,3-dihydroxybutanedioic acid is sourced from PubChem (CID 157284577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).