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

C17H17FN2O — CID 65365317

IUPAC1-[(4-fluorophenyl)methyl]-3-methyl-4,5-dihydro-3H-1,4-benzodiazepin-2-one
SMILESCC1NCc2ccccc2N(Cc2ccc(F)cc2)C1=O
InChIInChI=1S/C17H17FN2O/c1-12-17(21)20(11-13-6-8-15(18)9-7-13)16-5-3-2-4-14(16)10-19-12/h2-9,12,19H,10-11H2,1H3
InChIKeyNXMQRXAPYOSXFP-UHFFFAOYSA-N
MW284.33 g/mol
LogP2.85
Rot. Bonds2

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

1-[(4-fluorophenyl)methyl]-3-methyl-4,5-dihydro-3H-1,4-benzodiazepin-2-one (PubChem CID 65365317) has the molecular formula C17H17FN2O and a molecular weight of 284.33 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-3-methyl-4,5-dihydro-3H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-3-methyl-4,5-dihydro-3H-1,4-benzodiazepin-2-one
PubChem CID65365317
Molecular FormulaC17H17FN2O
Molecular Weight284.33 g/mol
Exact Mass284.13
IUPAC Name1-[(4-fluorophenyl)methyl]-3-methyl-4,5-dihydro-3H-1,4-benzodiazepin-2-one
SMILESCC1NCc2ccccc2N(Cc2ccc(F)cc2)C1=O
InChIInChI=1S/C17H17FN2O/c1-12-17(21)20(11-13-6-8-15(18)9-7-13)16-5-3-2-4-14(16)10-19-12/h2-9,12,19H,10-11H2,1H3
InChIKeyNXMQRXAPYOSXFP-UHFFFAOYSA-N
XLogP2.85
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.33
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-3-methyl-4,5-dihydro-3H-1,4-benzodiazepin-2-one?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-3-methyl-4,5-dihydro-3H-1,4-benzodiazepin-2-one (CID 65365317) is 1-[(4-fluorophenyl)methyl]-3-methyl-4,5-dihydro-3H-1,4-benzodiazepin-2-one.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-3-methyl-4,5-dihydro-3H-1,4-benzodiazepin-2-one?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-3-methyl-4,5-dihydro-3H-1,4-benzodiazepin-2-one is CC1NCc2ccccc2N(Cc2ccc(F)cc2)C1=O.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-3-methyl-4,5-dihydro-3H-1,4-benzodiazepin-2-one?
The InChIKey is NXMQRXAPYOSXFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN2O/c1-12-17(21)20(11-13-6-8-15(18)9-7-13)16-5-3-2-4-14(16)10-19-12/h2-9,12,19H,10-11H2,1H3.
What are the key properties of 1-[(4-fluorophenyl)methyl]-3-methyl-4,5-dihydro-3H-1,4-benzodiazepin-2-one?
1-[(4-fluorophenyl)methyl]-3-methyl-4,5-dihydro-3H-1,4-benzodiazepin-2-one has a molecular weight of 284.33 g/mol, XLogP of 2.85, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-3-methyl-4,5-dihydro-3H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 65365317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).