4-(1H-1,4-benzodiazepin-2-yl)cyclohexane-1,3-dione

C15H14N2O2 — CID 174698134

IUPAC4-(1H-1,4-benzodiazepin-2-yl)cyclohexane-1,3-dione
SMILESO=C1CCC(C2=CN=Cc3ccccc3N2)C(=O)C1
InChIInChI=1S/C15H14N2O2/c18-11-5-6-12(15(19)7-11)14-9-16-8-10-3-1-2-4-13(10)17-14/h1-4,8-9,12,17H,5-7H2
InChIKeyLLSCEHGUZVEDRX-UHFFFAOYSA-N
MW254.29 g/mol
LogP2.31
Rot. Bonds1

About 4-(1H-1,4-benzodiazepin-2-yl)cyclohexane-1,3-dione

4-(1H-1,4-benzodiazepin-2-yl)cyclohexane-1,3-dione (PubChem CID 174698134) has the molecular formula C15H14N2O2 and a molecular weight of 254.29 g/mol. Its IUPAC name is 4-(1H-1,4-benzodiazepin-2-yl)cyclohexane-1,3-dione.

Molecular Properties

Compound Name4-(1H-1,4-benzodiazepin-2-yl)cyclohexane-1,3-dione
PubChem CID174698134
Molecular FormulaC15H14N2O2
Molecular Weight254.29 g/mol
Exact Mass254.11
IUPAC Name4-(1H-1,4-benzodiazepin-2-yl)cyclohexane-1,3-dione
SMILESO=C1CCC(C2=CN=Cc3ccccc3N2)C(=O)C1
InChIInChI=1S/C15H14N2O2/c18-11-5-6-12(15(19)7-11)14-9-16-8-10-3-1-2-4-13(10)17-14/h1-4,8-9,12,17H,5-7H2
InChIKeyLLSCEHGUZVEDRX-UHFFFAOYSA-N
XLogP2.31
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(Z)-2-(1H-1,4-benzodiazepin-2-yl)but-2-enedioic acid;hydrate
CID 174420386
3,4,4a,9-tetrahydrocarbazol-2-one
CID 69236363
2-(4,5-dihydroimidazol-1-yl)-1H-1,4-benzodiazepine
CID 174305170
2-(1H-1,4-benzodiazepin-2-yl)-2-phenylacetaldehyde
CID 175050447
1H-1,4-benzodiazepin-2-yl phosphono hydrogen phosphate
CID 174420388
(4S)-4-(2,5-difluorophenyl)cyclohexane-1,3-dione
CID 125479891
(3S)-3-(4-bromophenyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 129404868
1H-1,4-benzodiazepine;trihydrochloride
CID 172746749
1H-1,4-benzodiazepine;hydrochloride
CID 23317235
(3R)-3-pyridin-3-yl-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 129404885
CID 174611758
CID 174611758
(5S)-5-phenyl-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 51669604

Frequently Asked Questions

What is the IUPAC name of 4-(1H-1,4-benzodiazepin-2-yl)cyclohexane-1,3-dione?
The IUPAC name of 4-(1H-1,4-benzodiazepin-2-yl)cyclohexane-1,3-dione (CID 174698134) is 4-(1H-1,4-benzodiazepin-2-yl)cyclohexane-1,3-dione.
What is the SMILES notation for 4-(1H-1,4-benzodiazepin-2-yl)cyclohexane-1,3-dione?
The canonical SMILES for 4-(1H-1,4-benzodiazepin-2-yl)cyclohexane-1,3-dione is O=C1CCC(C2=CN=Cc3ccccc3N2)C(=O)C1.
What is the InChIKey of 4-(1H-1,4-benzodiazepin-2-yl)cyclohexane-1,3-dione?
The InChIKey is LLSCEHGUZVEDRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O2/c18-11-5-6-12(15(19)7-11)14-9-16-8-10-3-1-2-4-13(10)17-14/h1-4,8-9,12,17H,5-7H2.
What are the key properties of 4-(1H-1,4-benzodiazepin-2-yl)cyclohexane-1,3-dione?
4-(1H-1,4-benzodiazepin-2-yl)cyclohexane-1,3-dione has a molecular weight of 254.29 g/mol, XLogP of 2.31, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-1,4-benzodiazepin-2-yl)cyclohexane-1,3-dione is sourced from PubChem (CID 174698134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).