4-(cyclohexanecarbonyl)-3-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one

C17H22N2O2 — CID 65365938

IUPAC4-(cyclohexanecarbonyl)-3-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESCC1C(=O)Nc2ccccc2CN1C(=O)C1CCCCC1
InChIInChI=1S/C17H22N2O2/c1-12-16(20)18-15-10-6-5-9-14(15)11-19(12)17(21)13-7-3-2-4-8-13/h5-6,9-10,12-13H,2-4,7-8,11H2,1H3,(H,18,20)
InChIKeyNVOJQFBIAGOLEA-UHFFFAOYSA-N
MW286.37 g/mol
LogP2.94
Rot. Bonds1

About 4-(cyclohexanecarbonyl)-3-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one

4-(cyclohexanecarbonyl)-3-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one (PubChem CID 65365938) has the molecular formula C17H22N2O2 and a molecular weight of 286.37 g/mol. Its IUPAC name is 4-(cyclohexanecarbonyl)-3-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name4-(cyclohexanecarbonyl)-3-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
PubChem CID65365938
Molecular FormulaC17H22N2O2
Molecular Weight286.37 g/mol
Exact Mass286.17
IUPAC Name4-(cyclohexanecarbonyl)-3-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESCC1C(=O)Nc2ccccc2CN1C(=O)C1CCCCC1
InChIInChI=1S/C17H22N2O2/c1-12-16(20)18-15-10-6-5-9-14(15)11-19(12)17(21)13-7-3-2-4-8-13/h5-6,9-10,12-13H,2-4,7-8,11H2,1H3,(H,18,20)
InChIKeyNVOJQFBIAGOLEA-UHFFFAOYSA-N
XLogP2.94
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(cyclopropanecarbonyl)-3-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 65365388
3-methyl-4-(thiane-2-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 80595640
4-acetyl-3-cyclohexyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 163292969
3-methyl-4-(1-methylpyrazole-4-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 65365842
4-hexa-2,4-dienoyl-3-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 77066528
3-methyl-4-(2-methylthiolane-2-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 81453142
3-methyl-4-(1,2,3,4-tetrahydronaphthalene-2-carbonyl)piperazine-2,6-dione
CID 107127198
3-methyl-4-(2-propan-2-yloxyacetyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 115949461
3-methyl-4-(2-methylpentanoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 65365688
4-(5-chlorothiophene-2-carbonyl)-3-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 65365287
3-methyl-4-(3-methylfuran-2-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 65365179
(3S)-N,N-dimethyl-2-oxo-3-propan-2-yl-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide
CID 163293110

Frequently Asked Questions

What is the IUPAC name of 4-(cyclohexanecarbonyl)-3-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The IUPAC name of 4-(cyclohexanecarbonyl)-3-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one (CID 65365938) is 4-(cyclohexanecarbonyl)-3-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one.
What is the SMILES notation for 4-(cyclohexanecarbonyl)-3-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The canonical SMILES for 4-(cyclohexanecarbonyl)-3-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one is CC1C(=O)Nc2ccccc2CN1C(=O)C1CCCCC1.
What is the InChIKey of 4-(cyclohexanecarbonyl)-3-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The InChIKey is NVOJQFBIAGOLEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2/c1-12-16(20)18-15-10-6-5-9-14(15)11-19(12)17(21)13-7-3-2-4-8-13/h5-6,9-10,12-13H,2-4,7-8,11H2,1H3,(H,18,20).
What are the key properties of 4-(cyclohexanecarbonyl)-3-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
4-(cyclohexanecarbonyl)-3-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one has a molecular weight of 286.37 g/mol, XLogP of 2.94, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclohexanecarbonyl)-3-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 65365938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).