4-methyl-N-[(1R,3S)-3-(1-methylbenzimidazol-2-yl)cyclohexyl]-3-oxo-1,4-benzoxazine-6-carboxamide

C24H26N4O3 — CID 59175119

IUPAC4-methyl-N-[(1R,3S)-3-(1-methylbenzimidazol-2-yl)cyclohexyl]-3-oxo-1,4-benzoxazine-6-carboxamide
SMILESCN1C(=O)COc2ccc(C(=O)N[C@@H]3CCC[C@H](c4nc5ccccc5n4C)C3)cc21
InChIInChI=1S/C24H26N4O3/c1-27-20-13-16(10-11-21(20)31-14-22(27)29)24(30)25-17-7-5-6-15(12-17)23-26-18-8-3-4-9-19(18)28(23)2/h3-4,8-11,13,15,17H,5-7,12,14H2,1-2H3,(H,25,30)/t15-,17+/m0/s1
InChIKeyWUROYLVVHDMTFN-DOTOQJQBSA-N
MW418.50 g/mol
LogP3.38
Rot. Bonds3

About 4-methyl-N-[(1R,3S)-3-(1-methylbenzimidazol-2-yl)cyclohexyl]-3-oxo-1,4-benzoxazine-6-carboxamide

4-methyl-N-[(1R,3S)-3-(1-methylbenzimidazol-2-yl)cyclohexyl]-3-oxo-1,4-benzoxazine-6-carboxamide (PubChem CID 59175119) has the molecular formula C24H26N4O3 and a molecular weight of 418.50 g/mol. Its IUPAC name is 4-methyl-N-[(1R,3S)-3-(1-methylbenzimidazol-2-yl)cyclohexyl]-3-oxo-1,4-benzoxazine-6-carboxamide.

Molecular Properties

Compound Name4-methyl-N-[(1R,3S)-3-(1-methylbenzimidazol-2-yl)cyclohexyl]-3-oxo-1,4-benzoxazine-6-carboxamide
PubChem CID59175119
Molecular FormulaC24H26N4O3
Molecular Weight418.50 g/mol
Exact Mass418.20
IUPAC Name4-methyl-N-[(1R,3S)-3-(1-methylbenzimidazol-2-yl)cyclohexyl]-3-oxo-1,4-benzoxazine-6-carboxamide
SMILESCN1C(=O)COc2ccc(C(=O)N[C@@H]3CCC[C@H](c4nc5ccccc5n4C)C3)cc21
InChIInChI=1S/C24H26N4O3/c1-27-20-13-16(10-11-21(20)31-14-22(27)29)24(30)25-17-7-5-6-15(12-17)23-26-18-8-3-4-9-19(18)28(23)2/h3-4,8-11,13,15,17H,5-7,12,14H2,1-2H3,(H,25,30)/t15-,17+/m0/s1
InChIKeyWUROYLVVHDMTFN-DOTOQJQBSA-N
XLogP3.38
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[(1R,3S)-3-(1-methylbenzimidazol-2-yl)cyclohexyl]-3-oxo-1,4-benzoxazine-6-carboxamide?
The IUPAC name of 4-methyl-N-[(1R,3S)-3-(1-methylbenzimidazol-2-yl)cyclohexyl]-3-oxo-1,4-benzoxazine-6-carboxamide (CID 59175119) is 4-methyl-N-[(1R,3S)-3-(1-methylbenzimidazol-2-yl)cyclohexyl]-3-oxo-1,4-benzoxazine-6-carboxamide.
What is the SMILES notation for 4-methyl-N-[(1R,3S)-3-(1-methylbenzimidazol-2-yl)cyclohexyl]-3-oxo-1,4-benzoxazine-6-carboxamide?
The canonical SMILES for 4-methyl-N-[(1R,3S)-3-(1-methylbenzimidazol-2-yl)cyclohexyl]-3-oxo-1,4-benzoxazine-6-carboxamide is CN1C(=O)COc2ccc(C(=O)N[C@@H]3CCC[C@H](c4nc5ccccc5n4C)C3)cc21.
What is the InChIKey of 4-methyl-N-[(1R,3S)-3-(1-methylbenzimidazol-2-yl)cyclohexyl]-3-oxo-1,4-benzoxazine-6-carboxamide?
The InChIKey is WUROYLVVHDMTFN-DOTOQJQBSA-N. The full InChI is InChI=1S/C24H26N4O3/c1-27-20-13-16(10-11-21(20)31-14-22(27)29)24(30)25-17-7-5-6-15(12-17)23-26-18-8-3-4-9-19(18)28(23)2/h3-4,8-11,13,15,17H,5-7,12,14H2,1-2H3,(H,25,30)/t15-,17+/m0/s1.
What are the key properties of 4-methyl-N-[(1R,3S)-3-(1-methylbenzimidazol-2-yl)cyclohexyl]-3-oxo-1,4-benzoxazine-6-carboxamide?
4-methyl-N-[(1R,3S)-3-(1-methylbenzimidazol-2-yl)cyclohexyl]-3-oxo-1,4-benzoxazine-6-carboxamide has a molecular weight of 418.50 g/mol, XLogP of 3.38, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[(1R,3S)-3-(1-methylbenzimidazol-2-yl)cyclohexyl]-3-oxo-1,4-benzoxazine-6-carboxamide is sourced from PubChem (CID 59175119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).