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

C24H19FN2O2 — CID 139233884

IUPAC(3Z)-5-(4-fluorophenyl)-3-[(4-methoxyphenyl)methylidene]-1-methyl-1,4-benzodiazepin-2-one
SMILESCOc1ccc(/C=C2\N=C(c3ccc(F)cc3)c3ccccc3N(C)C2=O)cc1
InChIInChI=1S/C24H19FN2O2/c1-27-22-6-4-3-5-20(22)23(17-9-11-18(25)12-10-17)26-21(24(27)28)15-16-7-13-19(29-2)14-8-16/h3-15H,1-2H3/b21-15-
InChIKeyPVRWWGWPNKZCEE-QNGOZBTKSA-N
MW386.43 g/mol
LogP4.69
Rot. Bonds3

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

(3Z)-5-(4-fluorophenyl)-3-[(4-methoxyphenyl)methylidene]-1-methyl-1,4-benzodiazepin-2-one (PubChem CID 139233884) has the molecular formula C24H19FN2O2 and a molecular weight of 386.43 g/mol. Its IUPAC name is (3Z)-5-(4-fluorophenyl)-3-[(4-methoxyphenyl)methylidene]-1-methyl-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name(3Z)-5-(4-fluorophenyl)-3-[(4-methoxyphenyl)methylidene]-1-methyl-1,4-benzodiazepin-2-one
PubChem CID139233884
Molecular FormulaC24H19FN2O2
Molecular Weight386.43 g/mol
Exact Mass386.14
IUPAC Name(3Z)-5-(4-fluorophenyl)-3-[(4-methoxyphenyl)methylidene]-1-methyl-1,4-benzodiazepin-2-one
SMILESCOc1ccc(/C=C2\N=C(c3ccc(F)cc3)c3ccccc3N(C)C2=O)cc1
InChIInChI=1S/C24H19FN2O2/c1-27-22-6-4-3-5-20(22)23(17-9-11-18(25)12-10-17)26-21(24(27)28)15-16-7-13-19(29-2)14-8-16/h3-15H,1-2H3/b21-15-
InChIKeyPVRWWGWPNKZCEE-QNGOZBTKSA-N
XLogP4.69
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.43
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3Z)-5-(4-fluorophenyl)-3-[(4-methoxyphenyl)methylidene]-1-methyl-1,4-benzodiazepin-2-one?
The IUPAC name of (3Z)-5-(4-fluorophenyl)-3-[(4-methoxyphenyl)methylidene]-1-methyl-1,4-benzodiazepin-2-one (CID 139233884) is (3Z)-5-(4-fluorophenyl)-3-[(4-methoxyphenyl)methylidene]-1-methyl-1,4-benzodiazepin-2-one.
What is the SMILES notation for (3Z)-5-(4-fluorophenyl)-3-[(4-methoxyphenyl)methylidene]-1-methyl-1,4-benzodiazepin-2-one?
The canonical SMILES for (3Z)-5-(4-fluorophenyl)-3-[(4-methoxyphenyl)methylidene]-1-methyl-1,4-benzodiazepin-2-one is COc1ccc(/C=C2\N=C(c3ccc(F)cc3)c3ccccc3N(C)C2=O)cc1.
What is the InChIKey of (3Z)-5-(4-fluorophenyl)-3-[(4-methoxyphenyl)methylidene]-1-methyl-1,4-benzodiazepin-2-one?
The InChIKey is PVRWWGWPNKZCEE-QNGOZBTKSA-N. The full InChI is InChI=1S/C24H19FN2O2/c1-27-22-6-4-3-5-20(22)23(17-9-11-18(25)12-10-17)26-21(24(27)28)15-16-7-13-19(29-2)14-8-16/h3-15H,1-2H3/b21-15-.
What are the key properties of (3Z)-5-(4-fluorophenyl)-3-[(4-methoxyphenyl)methylidene]-1-methyl-1,4-benzodiazepin-2-one?
(3Z)-5-(4-fluorophenyl)-3-[(4-methoxyphenyl)methylidene]-1-methyl-1,4-benzodiazepin-2-one has a molecular weight of 386.43 g/mol, XLogP of 4.69, 3 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-methyl-1,4-benzodiazepin-2-one is sourced from PubChem (CID 139233884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).