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

C26H25FN2O4 — CID 4571092

IUPAC4-(3,4-diethoxybenzoyl)-7-fluoro-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESCCOc1ccc(C(=O)N2CC(=O)Nc3ccc(F)cc3C2c2ccccc2)cc1OCC
InChIInChI=1S/C26H25FN2O4/c1-3-32-22-13-10-18(14-23(22)33-4-2)26(31)29-16-24(30)28-21-12-11-19(27)15-20(21)25(29)17-8-6-5-7-9-17/h5-15,25H,3-4,16H2,1-2H3,(H,28,30)
InChIKeyKRUJRZLJGFOOEG-UHFFFAOYSA-N
MW448.49 g/mol
LogP4.81
Rot. Bonds6

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

4-(3,4-diethoxybenzoyl)-7-fluoro-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one (PubChem CID 4571092) has the molecular formula C26H25FN2O4 and a molecular weight of 448.49 g/mol. Its IUPAC name is 4-(3,4-diethoxybenzoyl)-7-fluoro-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name4-(3,4-diethoxybenzoyl)-7-fluoro-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
PubChem CID4571092
Molecular FormulaC26H25FN2O4
Molecular Weight448.49 g/mol
Exact Mass448.18
IUPAC Name4-(3,4-diethoxybenzoyl)-7-fluoro-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESCCOc1ccc(C(=O)N2CC(=O)Nc3ccc(F)cc3C2c2ccccc2)cc1OCC
InChIInChI=1S/C26H25FN2O4/c1-3-32-22-13-10-18(14-23(22)33-4-2)26(31)29-16-24(30)28-21-12-11-19(27)15-20(21)25(29)17-8-6-5-7-9-17/h5-15,25H,3-4,16H2,1-2H3,(H,28,30)
InChIKeyKRUJRZLJGFOOEG-UHFFFAOYSA-N
XLogP4.81
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.49
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4-diethoxybenzoyl)-7-fluoro-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The IUPAC name of 4-(3,4-diethoxybenzoyl)-7-fluoro-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one (CID 4571092) is 4-(3,4-diethoxybenzoyl)-7-fluoro-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one.
What is the SMILES notation for 4-(3,4-diethoxybenzoyl)-7-fluoro-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The canonical SMILES for 4-(3,4-diethoxybenzoyl)-7-fluoro-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one is CCOc1ccc(C(=O)N2CC(=O)Nc3ccc(F)cc3C2c2ccccc2)cc1OCC.
What is the InChIKey of 4-(3,4-diethoxybenzoyl)-7-fluoro-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The InChIKey is KRUJRZLJGFOOEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN2O4/c1-3-32-22-13-10-18(14-23(22)33-4-2)26(31)29-16-24(30)28-21-12-11-19(27)15-20(21)25(29)17-8-6-5-7-9-17/h5-15,25H,3-4,16H2,1-2H3,(H,28,30).
What are the key properties of 4-(3,4-diethoxybenzoyl)-7-fluoro-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
4-(3,4-diethoxybenzoyl)-7-fluoro-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one has a molecular weight of 448.49 g/mol, XLogP of 4.81, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-diethoxybenzoyl)-7-fluoro-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 4571092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).