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

C24H21FN2O2 — CID 3460460

IUPAC4-(3,5-dimethylbenzoyl)-7-fluoro-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESCc1cc(C)cc(C(=O)N2CC(=O)Nc3ccc(F)cc3C2c2ccccc2)c1
InChIInChI=1S/C24H21FN2O2/c1-15-10-16(2)12-18(11-15)24(29)27-14-22(28)26-21-9-8-19(25)13-20(21)23(27)17-6-4-3-5-7-17/h3-13,23H,14H2,1-2H3,(H,26,28)
InChIKeyVUORRMQDGIRRMF-UHFFFAOYSA-N
MW388.44 g/mol
LogP4.63
Rot. Bonds2

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

4-(3,5-dimethylbenzoyl)-7-fluoro-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one (PubChem CID 3460460) has the molecular formula C24H21FN2O2 and a molecular weight of 388.44 g/mol. Its IUPAC name is 4-(3,5-dimethylbenzoyl)-7-fluoro-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name4-(3,5-dimethylbenzoyl)-7-fluoro-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
PubChem CID3460460
Molecular FormulaC24H21FN2O2
Molecular Weight388.44 g/mol
Exact Mass388.16
IUPAC Name4-(3,5-dimethylbenzoyl)-7-fluoro-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESCc1cc(C)cc(C(=O)N2CC(=O)Nc3ccc(F)cc3C2c2ccccc2)c1
InChIInChI=1S/C24H21FN2O2/c1-15-10-16(2)12-18(11-15)24(29)27-14-22(28)26-21-9-8-19(25)13-20(21)23(27)17-6-4-3-5-7-17/h3-13,23H,14H2,1-2H3,(H,26,28)
InChIKeyVUORRMQDGIRRMF-UHFFFAOYSA-N
XLogP4.63
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.44
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dimethylbenzoyl)-7-fluoro-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The IUPAC name of 4-(3,5-dimethylbenzoyl)-7-fluoro-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one (CID 3460460) is 4-(3,5-dimethylbenzoyl)-7-fluoro-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one.
What is the SMILES notation for 4-(3,5-dimethylbenzoyl)-7-fluoro-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The canonical SMILES for 4-(3,5-dimethylbenzoyl)-7-fluoro-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one is Cc1cc(C)cc(C(=O)N2CC(=O)Nc3ccc(F)cc3C2c2ccccc2)c1.
What is the InChIKey of 4-(3,5-dimethylbenzoyl)-7-fluoro-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The InChIKey is VUORRMQDGIRRMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN2O2/c1-15-10-16(2)12-18(11-15)24(29)27-14-22(28)26-21-9-8-19(25)13-20(21)23(27)17-6-4-3-5-7-17/h3-13,23H,14H2,1-2H3,(H,26,28).
What are the key properties of 4-(3,5-dimethylbenzoyl)-7-fluoro-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
4-(3,5-dimethylbenzoyl)-7-fluoro-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one has a molecular weight of 388.44 g/mol, XLogP of 4.63, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dimethylbenzoyl)-7-fluoro-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 3460460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).