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

C23H17ClFN3O4 — CID 4535025

IUPAC4-(4-chloro-3-nitrobenzoyl)-5-(4-fluorophenyl)-7-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESCc1ccc2c(c1)C(c1ccc(F)cc1)N(C(=O)c1ccc(Cl)c([N+](=O)[O-])c1)CC(=O)N2
InChIInChI=1S/C23H17ClFN3O4/c1-13-2-9-19-17(10-13)22(14-3-6-16(25)7-4-14)27(12-21(29)26-19)23(30)15-5-8-18(24)20(11-15)28(31)32/h2-11,22H,12H2,1H3,(H,26,29)
InChIKeyQHOVQYAAXQVRHX-UHFFFAOYSA-N
MW453.86 g/mol
LogP4.88
Rot. Bonds3

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

4-(4-chloro-3-nitrobenzoyl)-5-(4-fluorophenyl)-7-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one (PubChem CID 4535025) has the molecular formula C23H17ClFN3O4 and a molecular weight of 453.86 g/mol. Its IUPAC name is 4-(4-chloro-3-nitrobenzoyl)-5-(4-fluorophenyl)-7-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name4-(4-chloro-3-nitrobenzoyl)-5-(4-fluorophenyl)-7-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
PubChem CID4535025
Molecular FormulaC23H17ClFN3O4
Molecular Weight453.86 g/mol
Exact Mass453.09
IUPAC Name4-(4-chloro-3-nitrobenzoyl)-5-(4-fluorophenyl)-7-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESCc1ccc2c(c1)C(c1ccc(F)cc1)N(C(=O)c1ccc(Cl)c([N+](=O)[O-])c1)CC(=O)N2
InChIInChI=1S/C23H17ClFN3O4/c1-13-2-9-19-17(10-13)22(14-3-6-16(25)7-4-14)27(12-21(29)26-19)23(30)15-5-8-18(24)20(11-15)28(31)32/h2-11,22H,12H2,1H3,(H,26,29)
InChIKeyQHOVQYAAXQVRHX-UHFFFAOYSA-N
XLogP4.88
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.86
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-3-nitrobenzoyl)-5-(4-fluorophenyl)-7-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The IUPAC name of 4-(4-chloro-3-nitrobenzoyl)-5-(4-fluorophenyl)-7-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one (CID 4535025) is 4-(4-chloro-3-nitrobenzoyl)-5-(4-fluorophenyl)-7-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one.
What is the SMILES notation for 4-(4-chloro-3-nitrobenzoyl)-5-(4-fluorophenyl)-7-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The canonical SMILES for 4-(4-chloro-3-nitrobenzoyl)-5-(4-fluorophenyl)-7-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one is Cc1ccc2c(c1)C(c1ccc(F)cc1)N(C(=O)c1ccc(Cl)c([N+](=O)[O-])c1)CC(=O)N2.
What is the InChIKey of 4-(4-chloro-3-nitrobenzoyl)-5-(4-fluorophenyl)-7-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The InChIKey is QHOVQYAAXQVRHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClFN3O4/c1-13-2-9-19-17(10-13)22(14-3-6-16(25)7-4-14)27(12-21(29)26-19)23(30)15-5-8-18(24)20(11-15)28(31)32/h2-11,22H,12H2,1H3,(H,26,29).
What are the key properties of 4-(4-chloro-3-nitrobenzoyl)-5-(4-fluorophenyl)-7-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
4-(4-chloro-3-nitrobenzoyl)-5-(4-fluorophenyl)-7-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one has a molecular weight of 453.86 g/mol, XLogP of 4.88, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-3-nitrobenzoyl)-5-(4-fluorophenyl)-7-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 4535025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).