7-fluoro-4-(3-methylbutanoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one

C20H21FN2O2 — CID 4982922

IUPAC7-fluoro-4-(3-methylbutanoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESCC(C)CC(=O)N1CC(=O)Nc2ccc(F)cc2C1c1ccccc1
InChIInChI=1S/C20H21FN2O2/c1-13(2)10-19(25)23-12-18(24)22-17-9-8-15(21)11-16(17)20(23)14-6-4-3-5-7-14/h3-9,11,13,20H,10,12H2,1-2H3,(H,22,24)
InChIKeyJIISTJABFPEBEL-UHFFFAOYSA-N
MW340.40 g/mol
LogP3.74
Rot. Bonds3

About 7-fluoro-4-(3-methylbutanoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one

7-fluoro-4-(3-methylbutanoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one (PubChem CID 4982922) has the molecular formula C20H21FN2O2 and a molecular weight of 340.40 g/mol. Its IUPAC name is 7-fluoro-4-(3-methylbutanoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name7-fluoro-4-(3-methylbutanoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
PubChem CID4982922
Molecular FormulaC20H21FN2O2
Molecular Weight340.40 g/mol
Exact Mass340.16
IUPAC Name7-fluoro-4-(3-methylbutanoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESCC(C)CC(=O)N1CC(=O)Nc2ccc(F)cc2C1c1ccccc1
InChIInChI=1S/C20H21FN2O2/c1-13(2)10-19(25)23-12-18(24)22-17-9-8-15(21)11-16(17)20(23)14-6-4-3-5-7-14/h3-9,11,13,20H,10,12H2,1-2H3,(H,22,24)
InChIKeyJIISTJABFPEBEL-UHFFFAOYSA-N
XLogP3.74
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-4-(3-methylbutanoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The IUPAC name of 7-fluoro-4-(3-methylbutanoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one (CID 4982922) is 7-fluoro-4-(3-methylbutanoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one.
What is the SMILES notation for 7-fluoro-4-(3-methylbutanoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The canonical SMILES for 7-fluoro-4-(3-methylbutanoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one is CC(C)CC(=O)N1CC(=O)Nc2ccc(F)cc2C1c1ccccc1.
What is the InChIKey of 7-fluoro-4-(3-methylbutanoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The InChIKey is JIISTJABFPEBEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN2O2/c1-13(2)10-19(25)23-12-18(24)22-17-9-8-15(21)11-16(17)20(23)14-6-4-3-5-7-14/h3-9,11,13,20H,10,12H2,1-2H3,(H,22,24).
What are the key properties of 7-fluoro-4-(3-methylbutanoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
7-fluoro-4-(3-methylbutanoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one has a molecular weight of 340.40 g/mol, XLogP of 3.74, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-4-(3-methylbutanoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 4982922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).