(3Z)-5-(4-fluorophenyl)-1-methyl-3-[(4-nitrophenyl)methylidene]-1,4-benzodiazepin-2-one

C23H16FN3O3 — CID 139233892

IUPAC(3Z)-5-(4-fluorophenyl)-1-methyl-3-[(4-nitrophenyl)methylidene]-1,4-benzodiazepin-2-one
SMILESCN1C(=O)/C(=C/c2ccc([N+](=O)[O-])cc2)N=C(c2ccc(F)cc2)c2ccccc21
InChIInChI=1S/C23H16FN3O3/c1-26-21-5-3-2-4-19(21)22(16-8-10-17(24)11-9-16)25-20(23(26)28)14-15-6-12-18(13-7-15)27(29)30/h2-14H,1H3/b20-14-
InChIKeyLZLJQULHDQSNCY-ZHZULCJRSA-N
MW401.40 g/mol
LogP4.59
Rot. Bonds3

About (3Z)-5-(4-fluorophenyl)-1-methyl-3-[(4-nitrophenyl)methylidene]-1,4-benzodiazepin-2-one

(3Z)-5-(4-fluorophenyl)-1-methyl-3-[(4-nitrophenyl)methylidene]-1,4-benzodiazepin-2-one (PubChem CID 139233892) has the molecular formula C23H16FN3O3 and a molecular weight of 401.40 g/mol. Its IUPAC name is (3Z)-5-(4-fluorophenyl)-1-methyl-3-[(4-nitrophenyl)methylidene]-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name(3Z)-5-(4-fluorophenyl)-1-methyl-3-[(4-nitrophenyl)methylidene]-1,4-benzodiazepin-2-one
PubChem CID139233892
Molecular FormulaC23H16FN3O3
Molecular Weight401.40 g/mol
Exact Mass401.12
IUPAC Name(3Z)-5-(4-fluorophenyl)-1-methyl-3-[(4-nitrophenyl)methylidene]-1,4-benzodiazepin-2-one
SMILESCN1C(=O)/C(=C/c2ccc([N+](=O)[O-])cc2)N=C(c2ccc(F)cc2)c2ccccc21
InChIInChI=1S/C23H16FN3O3/c1-26-21-5-3-2-4-19(21)22(16-8-10-17(24)11-9-16)25-20(23(26)28)14-15-6-12-18(13-7-15)27(29)30/h2-14H,1H3/b20-14-
InChIKeyLZLJQULHDQSNCY-ZHZULCJRSA-N
XLogP4.59
TPSA75.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.40
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'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 (3Z)-5-(4-fluorophenyl)-1-methyl-3-[(4-nitrophenyl)methylidene]-1,4-benzodiazepin-2-one?
The IUPAC name of (3Z)-5-(4-fluorophenyl)-1-methyl-3-[(4-nitrophenyl)methylidene]-1,4-benzodiazepin-2-one (CID 139233892) is (3Z)-5-(4-fluorophenyl)-1-methyl-3-[(4-nitrophenyl)methylidene]-1,4-benzodiazepin-2-one.
What is the SMILES notation for (3Z)-5-(4-fluorophenyl)-1-methyl-3-[(4-nitrophenyl)methylidene]-1,4-benzodiazepin-2-one?
The canonical SMILES for (3Z)-5-(4-fluorophenyl)-1-methyl-3-[(4-nitrophenyl)methylidene]-1,4-benzodiazepin-2-one is CN1C(=O)/C(=C/c2ccc([N+](=O)[O-])cc2)N=C(c2ccc(F)cc2)c2ccccc21.
What is the InChIKey of (3Z)-5-(4-fluorophenyl)-1-methyl-3-[(4-nitrophenyl)methylidene]-1,4-benzodiazepin-2-one?
The InChIKey is LZLJQULHDQSNCY-ZHZULCJRSA-N. The full InChI is InChI=1S/C23H16FN3O3/c1-26-21-5-3-2-4-19(21)22(16-8-10-17(24)11-9-16)25-20(23(26)28)14-15-6-12-18(13-7-15)27(29)30/h2-14H,1H3/b20-14-.
What are the key properties of (3Z)-5-(4-fluorophenyl)-1-methyl-3-[(4-nitrophenyl)methylidene]-1,4-benzodiazepin-2-one?
(3Z)-5-(4-fluorophenyl)-1-methyl-3-[(4-nitrophenyl)methylidene]-1,4-benzodiazepin-2-one has a molecular weight of 401.40 g/mol, XLogP of 4.59, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-5-(4-fluorophenyl)-1-methyl-3-[(4-nitrophenyl)methylidene]-1,4-benzodiazepin-2-one is sourced from PubChem (CID 139233892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).