1H-1,5-benzodiazepine;di(imidazol-1-yl)methanone

C16H14N6O — CID 157498302

IUPAC1H-1,5-benzodiazepine;di(imidazol-1-yl)methanone
SMILESC1=CNc2ccccc2N=C1.O=C(n1ccnc1)n1ccnc1
InChIInChI=1S/C9H8N2.C7H6N4O/c1-2-5-9-8(4-1)10-6-3-7-11-9;12-7(10-3-1-8-5-10)11-4-2-9-6-11/h1-7,10H;1-6H
InChIKeyBYCDWTIUVKEXIQ-UHFFFAOYSA-N
MW306.33 g/mol
LogP2.92
Rot. Bonds

About 1H-1,5-benzodiazepine;di(imidazol-1-yl)methanone

1H-1,5-benzodiazepine;di(imidazol-1-yl)methanone (PubChem CID 157498302) has the molecular formula C16H14N6O and a molecular weight of 306.33 g/mol. Its IUPAC name is 1H-1,5-benzodiazepine;di(imidazol-1-yl)methanone.

Molecular Properties

Compound Name1H-1,5-benzodiazepine;di(imidazol-1-yl)methanone
PubChem CID157498302
Molecular FormulaC16H14N6O
Molecular Weight306.33 g/mol
Exact Mass306.12
IUPAC Name1H-1,5-benzodiazepine;di(imidazol-1-yl)methanone
SMILESC1=CNc2ccccc2N=C1.O=C(n1ccnc1)n1ccnc1
InChIInChI=1S/C9H8N2.C7H6N4O/c1-2-5-9-8(4-1)10-6-3-7-11-9;12-7(10-3-1-8-5-10)11-4-2-9-6-11/h1-7,10H;1-6H
InChIKeyBYCDWTIUVKEXIQ-UHFFFAOYSA-N
XLogP2.92
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.33
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1H-1,5-benzodiazepine;di(imidazol-1-yl)methanone?
The IUPAC name of 1H-1,5-benzodiazepine;di(imidazol-1-yl)methanone (CID 157498302) is 1H-1,5-benzodiazepine;di(imidazol-1-yl)methanone.
What is the SMILES notation for 1H-1,5-benzodiazepine;di(imidazol-1-yl)methanone?
The canonical SMILES for 1H-1,5-benzodiazepine;di(imidazol-1-yl)methanone is C1=CNc2ccccc2N=C1.O=C(n1ccnc1)n1ccnc1.
What is the InChIKey of 1H-1,5-benzodiazepine;di(imidazol-1-yl)methanone?
The InChIKey is BYCDWTIUVKEXIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2.C7H6N4O/c1-2-5-9-8(4-1)10-6-3-7-11-9;12-7(10-3-1-8-5-10)11-4-2-9-6-11/h1-7,10H;1-6H.
What are the key properties of 1H-1,5-benzodiazepine;di(imidazol-1-yl)methanone?
1H-1,5-benzodiazepine;di(imidazol-1-yl)methanone has a molecular weight of 306.33 g/mol, XLogP of 2.92, 0 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-1,5-benzodiazepine;di(imidazol-1-yl)methanone is sourced from PubChem (CID 157498302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).