4-(4-butoxybenzoyl)-7-chloro-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one

C26H24ClFN2O3 — CID 4111789

IUPAC4-(4-butoxybenzoyl)-7-chloro-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESCCCCOc1ccc(C(=O)N2CC(=O)Nc3ccc(Cl)cc3C2c2ccc(F)cc2)cc1
InChIInChI=1S/C26H24ClFN2O3/c1-2-3-14-33-21-11-6-18(7-12-21)26(32)30-16-24(31)29-23-13-8-19(27)15-22(23)25(30)17-4-9-20(28)10-5-17/h4-13,15,25H,2-3,14,16H2,1H3,(H,29,31)
InChIKeyPGYPEJCRJHJIFA-UHFFFAOYSA-N
MW466.94 g/mol
LogP5.84
Rot. Bonds6

About 4-(4-butoxybenzoyl)-7-chloro-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one

4-(4-butoxybenzoyl)-7-chloro-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one (PubChem CID 4111789) has the molecular formula C26H24ClFN2O3 and a molecular weight of 466.94 g/mol. Its IUPAC name is 4-(4-butoxybenzoyl)-7-chloro-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name4-(4-butoxybenzoyl)-7-chloro-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
PubChem CID4111789
Molecular FormulaC26H24ClFN2O3
Molecular Weight466.94 g/mol
Exact Mass466.15
IUPAC Name4-(4-butoxybenzoyl)-7-chloro-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESCCCCOc1ccc(C(=O)N2CC(=O)Nc3ccc(Cl)cc3C2c2ccc(F)cc2)cc1
InChIInChI=1S/C26H24ClFN2O3/c1-2-3-14-33-21-11-6-18(7-12-21)26(32)30-16-24(31)29-23-13-8-19(27)15-22(23)25(30)17-4-9-20(28)10-5-17/h4-13,15,25H,2-3,14,16H2,1H3,(H,29,31)
InChIKeyPGYPEJCRJHJIFA-UHFFFAOYSA-N
XLogP5.84
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.94
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-butoxybenzoyl)-7-chloro-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The IUPAC name of 4-(4-butoxybenzoyl)-7-chloro-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one (CID 4111789) is 4-(4-butoxybenzoyl)-7-chloro-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one.
What is the SMILES notation for 4-(4-butoxybenzoyl)-7-chloro-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The canonical SMILES for 4-(4-butoxybenzoyl)-7-chloro-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one is CCCCOc1ccc(C(=O)N2CC(=O)Nc3ccc(Cl)cc3C2c2ccc(F)cc2)cc1.
What is the InChIKey of 4-(4-butoxybenzoyl)-7-chloro-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The InChIKey is PGYPEJCRJHJIFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClFN2O3/c1-2-3-14-33-21-11-6-18(7-12-21)26(32)30-16-24(31)29-23-13-8-19(27)15-22(23)25(30)17-4-9-20(28)10-5-17/h4-13,15,25H,2-3,14,16H2,1H3,(H,29,31).
What are the key properties of 4-(4-butoxybenzoyl)-7-chloro-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
4-(4-butoxybenzoyl)-7-chloro-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one has a molecular weight of 466.94 g/mol, XLogP of 5.84, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-butoxybenzoyl)-7-chloro-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 4111789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).