4-butanoyl-7-fluoro-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one

C19H19FN2O2 — CID 3401387

IUPAC4-butanoyl-7-fluoro-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESCCCC(=O)N1CC(=O)Nc2ccc(F)cc2C1c1ccccc1
InChIInChI=1S/C19H19FN2O2/c1-2-6-18(24)22-12-17(23)21-16-10-9-14(20)11-15(16)19(22)13-7-4-3-5-8-13/h3-5,7-11,19H,2,6,12H2,1H3,(H,21,23)
InChIKeyFUTBTNSFMPNQFN-UHFFFAOYSA-N
MW326.37 g/mol
LogP3.50
Rot. Bonds3

About 4-butanoyl-7-fluoro-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one

4-butanoyl-7-fluoro-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one (PubChem CID 3401387) has the molecular formula C19H19FN2O2 and a molecular weight of 326.37 g/mol. Its IUPAC name is 4-butanoyl-7-fluoro-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name4-butanoyl-7-fluoro-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
PubChem CID3401387
Molecular FormulaC19H19FN2O2
Molecular Weight326.37 g/mol
Exact Mass326.14
IUPAC Name4-butanoyl-7-fluoro-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESCCCC(=O)N1CC(=O)Nc2ccc(F)cc2C1c1ccccc1
InChIInChI=1S/C19H19FN2O2/c1-2-6-18(24)22-12-17(23)21-16-10-9-14(20)11-15(16)19(22)13-7-4-3-5-8-13/h3-5,7-11,19H,2,6,12H2,1H3,(H,21,23)
InChIKeyFUTBTNSFMPNQFN-UHFFFAOYSA-N
XLogP3.50
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.37
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-butanoyl-7-fluoro-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The IUPAC name of 4-butanoyl-7-fluoro-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one (CID 3401387) is 4-butanoyl-7-fluoro-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one.
What is the SMILES notation for 4-butanoyl-7-fluoro-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The canonical SMILES for 4-butanoyl-7-fluoro-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one is CCCC(=O)N1CC(=O)Nc2ccc(F)cc2C1c1ccccc1.
What is the InChIKey of 4-butanoyl-7-fluoro-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The InChIKey is FUTBTNSFMPNQFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN2O2/c1-2-6-18(24)22-12-17(23)21-16-10-9-14(20)11-15(16)19(22)13-7-4-3-5-8-13/h3-5,7-11,19H,2,6,12H2,1H3,(H,21,23).
What are the key properties of 4-butanoyl-7-fluoro-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
4-butanoyl-7-fluoro-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one has a molecular weight of 326.37 g/mol, XLogP of 3.50, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butanoyl-7-fluoro-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 3401387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).