(3Z)-5-(4-fluorophenyl)-3-[(4-methoxyphenyl)methylidene]-1-propan-2-yl-1,4-benzodiazepin-2-one

C26H23FN2O2 — CID 139233894

IUPAC(3Z)-5-(4-fluorophenyl)-3-[(4-methoxyphenyl)methylidene]-1-propan-2-yl-1,4-benzodiazepin-2-one
SMILESCOc1ccc(/C=C2\N=C(c3ccc(F)cc3)c3ccccc3N(C(C)C)C2=O)cc1
InChIInChI=1S/C26H23FN2O2/c1-17(2)29-24-7-5-4-6-22(24)25(19-10-12-20(27)13-11-19)28-23(26(29)30)16-18-8-14-21(31-3)15-9-18/h4-17H,1-3H3/b23-16-
InChIKeyHUENSVLFCZLLRJ-KQWNVCNZSA-N
MW414.48 g/mol
LogP5.47
Rot. Bonds4

About (3Z)-5-(4-fluorophenyl)-3-[(4-methoxyphenyl)methylidene]-1-propan-2-yl-1,4-benzodiazepin-2-one

(3Z)-5-(4-fluorophenyl)-3-[(4-methoxyphenyl)methylidene]-1-propan-2-yl-1,4-benzodiazepin-2-one (PubChem CID 139233894) has the molecular formula C26H23FN2O2 and a molecular weight of 414.48 g/mol. Its IUPAC name is (3Z)-5-(4-fluorophenyl)-3-[(4-methoxyphenyl)methylidene]-1-propan-2-yl-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name(3Z)-5-(4-fluorophenyl)-3-[(4-methoxyphenyl)methylidene]-1-propan-2-yl-1,4-benzodiazepin-2-one
PubChem CID139233894
Molecular FormulaC26H23FN2O2
Molecular Weight414.48 g/mol
Exact Mass414.17
IUPAC Name(3Z)-5-(4-fluorophenyl)-3-[(4-methoxyphenyl)methylidene]-1-propan-2-yl-1,4-benzodiazepin-2-one
SMILESCOc1ccc(/C=C2\N=C(c3ccc(F)cc3)c3ccccc3N(C(C)C)C2=O)cc1
InChIInChI=1S/C26H23FN2O2/c1-17(2)29-24-7-5-4-6-22(24)25(19-10-12-20(27)13-11-19)28-23(26(29)30)16-18-8-14-21(31-3)15-9-18/h4-17H,1-3H3/b23-16-
InChIKeyHUENSVLFCZLLRJ-KQWNVCNZSA-N
XLogP5.47
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.48
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (3Z)-5-(4-fluorophenyl)-3-[(4-methoxyphenyl)methylidene]-1-propan-2-yl-1,4-benzodiazepin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3Z)-5-(4-fluorophenyl)-3-[(4-methoxyphenyl)methylidene]-1-propan-2-yl-1,4-benzodiazepin-2-one?
The IUPAC name of (3Z)-5-(4-fluorophenyl)-3-[(4-methoxyphenyl)methylidene]-1-propan-2-yl-1,4-benzodiazepin-2-one (CID 139233894) is (3Z)-5-(4-fluorophenyl)-3-[(4-methoxyphenyl)methylidene]-1-propan-2-yl-1,4-benzodiazepin-2-one.
What is the SMILES notation for (3Z)-5-(4-fluorophenyl)-3-[(4-methoxyphenyl)methylidene]-1-propan-2-yl-1,4-benzodiazepin-2-one?
The canonical SMILES for (3Z)-5-(4-fluorophenyl)-3-[(4-methoxyphenyl)methylidene]-1-propan-2-yl-1,4-benzodiazepin-2-one is COc1ccc(/C=C2\N=C(c3ccc(F)cc3)c3ccccc3N(C(C)C)C2=O)cc1.
What is the InChIKey of (3Z)-5-(4-fluorophenyl)-3-[(4-methoxyphenyl)methylidene]-1-propan-2-yl-1,4-benzodiazepin-2-one?
The InChIKey is HUENSVLFCZLLRJ-KQWNVCNZSA-N. The full InChI is InChI=1S/C26H23FN2O2/c1-17(2)29-24-7-5-4-6-22(24)25(19-10-12-20(27)13-11-19)28-23(26(29)30)16-18-8-14-21(31-3)15-9-18/h4-17H,1-3H3/b23-16-.
What are the key properties of (3Z)-5-(4-fluorophenyl)-3-[(4-methoxyphenyl)methylidene]-1-propan-2-yl-1,4-benzodiazepin-2-one?
(3Z)-5-(4-fluorophenyl)-3-[(4-methoxyphenyl)methylidene]-1-propan-2-yl-1,4-benzodiazepin-2-one has a molecular weight of 414.48 g/mol, XLogP of 5.47, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-5-(4-fluorophenyl)-3-[(4-methoxyphenyl)methylidene]-1-propan-2-yl-1,4-benzodiazepin-2-one is sourced from PubChem (CID 139233894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).