5-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one

C15H16F2N4O — CID 136529613

IUPAC5-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
SMILESCC1CN(Cc2nccn2C(F)F)c2ccccc2NC1=O
InChIInChI=1S/C15H16F2N4O/c1-10-8-20(9-13-18-6-7-21(13)15(16)17)12-5-3-2-4-11(12)19-14(10)22/h2-7,10,15H,8-9H2,1H3,(H,19,22)
InChIKeyOPDKTMLJTPLVHG-UHFFFAOYSA-N
MW306.32 g/mol
LogP2.87
Rot. Bonds3

About 5-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one

5-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one (PubChem CID 136529613) has the molecular formula C15H16F2N4O and a molecular weight of 306.32 g/mol. Its IUPAC name is 5-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one.

Molecular Properties

Compound Name5-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
PubChem CID136529613
Molecular FormulaC15H16F2N4O
Molecular Weight306.32 g/mol
Exact Mass306.13
IUPAC Name5-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
SMILESCC1CN(Cc2nccn2C(F)F)c2ccccc2NC1=O
InChIInChI=1S/C15H16F2N4O/c1-10-8-20(9-13-18-6-7-21(13)15(16)17)12-5-3-2-4-11(12)19-14(10)22/h2-7,10,15H,8-9H2,1H3,(H,19,22)
InChIKeyOPDKTMLJTPLVHG-UHFFFAOYSA-N
XLogP2.87
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.32
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The IUPAC name of 5-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one (CID 136529613) is 5-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one.
What is the SMILES notation for 5-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The canonical SMILES for 5-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one is CC1CN(Cc2nccn2C(F)F)c2ccccc2NC1=O.
What is the InChIKey of 5-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The InChIKey is OPDKTMLJTPLVHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F2N4O/c1-10-8-20(9-13-18-6-7-21(13)15(16)17)12-5-3-2-4-11(12)19-14(10)22/h2-7,10,15H,8-9H2,1H3,(H,19,22).
What are the key properties of 5-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
5-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one has a molecular weight of 306.32 g/mol, XLogP of 2.87, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one is sourced from PubChem (CID 136529613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).