(2R)-N-methyl-4-(2-methyl-1-phenylbenzimidazole-5-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C25H22N4O3 — CID 40973365

IUPAC(2R)-N-methyl-4-(2-methyl-1-phenylbenzimidazole-5-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCNC(=O)[C@H]1CN(C(=O)c2ccc3c(c2)nc(C)n3-c2ccccc2)c2ccccc2O1
InChIInChI=1S/C25H22N4O3/c1-16-27-19-14-17(12-13-20(19)29(16)18-8-4-3-5-9-18)25(31)28-15-23(24(30)26-2)32-22-11-7-6-10-21(22)28/h3-14,23H,15H2,1-2H3,(H,26,30)/t23-/m1/s1
InChIKeyQXIXQZVBKPUHAC-HSZRJFAPSA-N
MW426.48 g/mol
LogP3.49
Rot. Bonds3

About (2R)-N-methyl-4-(2-methyl-1-phenylbenzimidazole-5-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide

(2R)-N-methyl-4-(2-methyl-1-phenylbenzimidazole-5-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 40973365) has the molecular formula C25H22N4O3 and a molecular weight of 426.48 g/mol. Its IUPAC name is (2R)-N-methyl-4-(2-methyl-1-phenylbenzimidazole-5-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-methyl-4-(2-methyl-1-phenylbenzimidazole-5-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID40973365
Molecular FormulaC25H22N4O3
Molecular Weight426.48 g/mol
Exact Mass426.17
IUPAC Name(2R)-N-methyl-4-(2-methyl-1-phenylbenzimidazole-5-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCNC(=O)[C@H]1CN(C(=O)c2ccc3c(c2)nc(C)n3-c2ccccc2)c2ccccc2O1
InChIInChI=1S/C25H22N4O3/c1-16-27-19-14-17(12-13-20(19)29(16)18-8-4-3-5-9-18)25(31)28-15-23(24(30)26-2)32-22-11-7-6-10-21(22)28/h3-14,23H,15H2,1-2H3,(H,26,30)/t23-/m1/s1
InChIKeyQXIXQZVBKPUHAC-HSZRJFAPSA-N
XLogP3.49
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.48
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-methyl-4-(2-methyl-1-phenylbenzimidazole-5-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 40973366
(2R)-4-(4-tert-butylbenzoyl)-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8945213
(2R)-N-methyl-4-(4-methyl-3-sulfamoylbenzoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8947265
[(2S,6S)-2,6-dimethylmorpholin-4-yl]-(2-methyl-1-phenylbenzimidazol-5-yl)methanone
CID 25467592
(2R)-N-methyl-4-(4-methylsulfanylbenzoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8946622
(2R)-N-methyl-4-[(3R)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 40988010
(2R)-4-[4-[methoxy(methyl)sulfamoyl]benzoyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8946566
(2S)-N-methyl-4-[3-(2-oxopyrrolidin-1-yl)benzoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8947068
(2R)-4-[3-[methoxy(methyl)sulfamoyl]benzoyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8946909
4-(2-methyl-1-phenylbenzimidazole-5-carbonyl)morpholine-2-carboxamide
CID 49418952
(2R)-N-methyl-4-[4-(2-methylpropyl)benzoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8946371
1-[4-(2-methyl-1-phenylbenzimidazole-5-carbonyl)piperazin-1-yl]ethanone
CID 34838428

Frequently Asked Questions

What is the IUPAC name of (2R)-N-methyl-4-(2-methyl-1-phenylbenzimidazole-5-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of (2R)-N-methyl-4-(2-methyl-1-phenylbenzimidazole-5-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 40973365) is (2R)-N-methyl-4-(2-methyl-1-phenylbenzimidazole-5-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for (2R)-N-methyl-4-(2-methyl-1-phenylbenzimidazole-5-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for (2R)-N-methyl-4-(2-methyl-1-phenylbenzimidazole-5-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CNC(=O)[C@H]1CN(C(=O)c2ccc3c(c2)nc(C)n3-c2ccccc2)c2ccccc2O1.
What is the InChIKey of (2R)-N-methyl-4-(2-methyl-1-phenylbenzimidazole-5-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is QXIXQZVBKPUHAC-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H22N4O3/c1-16-27-19-14-17(12-13-20(19)29(16)18-8-4-3-5-9-18)25(31)28-15-23(24(30)26-2)32-22-11-7-6-10-21(22)28/h3-14,23H,15H2,1-2H3,(H,26,30)/t23-/m1/s1.
What are the key properties of (2R)-N-methyl-4-(2-methyl-1-phenylbenzimidazole-5-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
(2R)-N-methyl-4-(2-methyl-1-phenylbenzimidazole-5-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 426.48 g/mol, XLogP of 3.49, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-methyl-4-(2-methyl-1-phenylbenzimidazole-5-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 40973365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).