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

C23H24N4O3 — CID 59174995

IUPACN-[(1R,3S)-3-(1H-benzimidazol-2-yl)cyclohexyl]-4-methyl-3-oxo-1,4-benzoxazine-6-carboxamide
SMILESCN1C(=O)COc2ccc(C(=O)N[C@@H]3CCC[C@H](c4nc5ccccc5[nH]4)C3)cc21
InChIInChI=1S/C23H24N4O3/c1-27-19-12-15(9-10-20(19)30-13-21(27)28)23(29)24-16-6-4-5-14(11-16)22-25-17-7-2-3-8-18(17)26-22/h2-3,7-10,12,14,16H,4-6,11,13H2,1H3,(H,24,29)(H,25,26)/t14-,16+/m0/s1
InChIKeyQKTKKSXRNVMBOE-GOEBONIOSA-N
MW404.47 g/mol
LogP3.37
Rot. Bonds3

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

N-[(1R,3S)-3-(1H-benzimidazol-2-yl)cyclohexyl]-4-methyl-3-oxo-1,4-benzoxazine-6-carboxamide (PubChem CID 59174995) has the molecular formula C23H24N4O3 and a molecular weight of 404.47 g/mol. Its IUPAC name is N-[(1R,3S)-3-(1H-benzimidazol-2-yl)cyclohexyl]-4-methyl-3-oxo-1,4-benzoxazine-6-carboxamide.

Molecular Properties

Compound NameN-[(1R,3S)-3-(1H-benzimidazol-2-yl)cyclohexyl]-4-methyl-3-oxo-1,4-benzoxazine-6-carboxamide
PubChem CID59174995
Molecular FormulaC23H24N4O3
Molecular Weight404.47 g/mol
Exact Mass404.18
IUPAC NameN-[(1R,3S)-3-(1H-benzimidazol-2-yl)cyclohexyl]-4-methyl-3-oxo-1,4-benzoxazine-6-carboxamide
SMILESCN1C(=O)COc2ccc(C(=O)N[C@@H]3CCC[C@H](c4nc5ccccc5[nH]4)C3)cc21
InChIInChI=1S/C23H24N4O3/c1-27-19-12-15(9-10-20(19)30-13-21(27)28)23(29)24-16-6-4-5-14(11-16)22-25-17-7-2-3-8-18(17)26-22/h2-3,7-10,12,14,16H,4-6,11,13H2,1H3,(H,24,29)(H,25,26)/t14-,16+/m0/s1
InChIKeyQKTKKSXRNVMBOE-GOEBONIOSA-N
XLogP3.37
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-methyl-N-[(1R,3S)-3-(1-methylbenzimidazol-2-yl)cyclohexyl]-3-oxo-1,4-benzoxazine-6-carboxamide
CID 59175119
N-[(1R)-3-(1H-benzimidazol-2-yl)cyclohexyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide;2,3-dihydroxybutanedioic acid
CID 157284577
N-[(1R,3S)-3-(1H-benzimidazol-2-yl)cyclohexyl]-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine-7-carboxamide
CID 59175200
N-[(1S)-3-(1H-benzimidazol-2-yl)cyclohexyl]-3,5-dimethoxybenzamide
CID 143700080
N-[(3S)-3-(1H-benzimidazol-2-yl)cyclohexyl]-2-oxo-1,3-dihydroindole-5-carboxamide
CID 143699929
N-[(1R,3S)-3-(1H-benzimidazol-2-yl)cyclohexyl]-6-chloropyridine-3-carboxamide
CID 86638539
N-[3-(1H-benzimidazol-2-yl)cyclohexyl]-1,2,3,4-tetrahydroisoquinoline-7-carboxamide
CID 71095713
N-[3-(1H-benzimidazol-2-yl)cyclohexyl]-4-(ethylamino)-3-(methylamino)benzamide;ethane
CID 143700070
N-[(1R,3S)-3-(1H-benzimidazol-2-yl)cyclohexyl]-2,3-dihydro-1,4-benzodioxine-6-carbothioamide;hydrochloride
CID 87495629
N-[(2R,4S)-2-(1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide;hydrochloride
CID 67266369
N-[3-(6-formyl-1H-benzimidazol-2-yl)cyclohexyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 87692653
N-[3-(1H-benzimidazol-2-yl)cyclohexyl]-4-methylsulfinylbenzamide;2,2,2-trifluoroacetic acid
CID 68573846

Frequently Asked Questions

What is the IUPAC name of N-[(1R,3S)-3-(1H-benzimidazol-2-yl)cyclohexyl]-4-methyl-3-oxo-1,4-benzoxazine-6-carboxamide?
The IUPAC name of N-[(1R,3S)-3-(1H-benzimidazol-2-yl)cyclohexyl]-4-methyl-3-oxo-1,4-benzoxazine-6-carboxamide (CID 59174995) is N-[(1R,3S)-3-(1H-benzimidazol-2-yl)cyclohexyl]-4-methyl-3-oxo-1,4-benzoxazine-6-carboxamide.
What is the SMILES notation for N-[(1R,3S)-3-(1H-benzimidazol-2-yl)cyclohexyl]-4-methyl-3-oxo-1,4-benzoxazine-6-carboxamide?
The canonical SMILES for N-[(1R,3S)-3-(1H-benzimidazol-2-yl)cyclohexyl]-4-methyl-3-oxo-1,4-benzoxazine-6-carboxamide is CN1C(=O)COc2ccc(C(=O)N[C@@H]3CCC[C@H](c4nc5ccccc5[nH]4)C3)cc21.
What is the InChIKey of N-[(1R,3S)-3-(1H-benzimidazol-2-yl)cyclohexyl]-4-methyl-3-oxo-1,4-benzoxazine-6-carboxamide?
The InChIKey is QKTKKSXRNVMBOE-GOEBONIOSA-N. The full InChI is InChI=1S/C23H24N4O3/c1-27-19-12-15(9-10-20(19)30-13-21(27)28)23(29)24-16-6-4-5-14(11-16)22-25-17-7-2-3-8-18(17)26-22/h2-3,7-10,12,14,16H,4-6,11,13H2,1H3,(H,24,29)(H,25,26)/t14-,16+/m0/s1.
What are the key properties of N-[(1R,3S)-3-(1H-benzimidazol-2-yl)cyclohexyl]-4-methyl-3-oxo-1,4-benzoxazine-6-carboxamide?
N-[(1R,3S)-3-(1H-benzimidazol-2-yl)cyclohexyl]-4-methyl-3-oxo-1,4-benzoxazine-6-carboxamide has a molecular weight of 404.47 g/mol, XLogP of 3.37, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,3S)-3-(1H-benzimidazol-2-yl)cyclohexyl]-4-methyl-3-oxo-1,4-benzoxazine-6-carboxamide is sourced from PubChem (CID 59174995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).