(E)-N-[5-(2-fluorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-3-phenylprop-2-enamide

C24H18FN3O2 — CID 14208208

IUPAC(E)-N-[5-(2-fluorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-3-phenylprop-2-enamide
SMILESO=C(/C=C/c1ccccc1)NC1N=C(c2ccccc2F)c2ccccc2NC1=O
InChIInChI=1S/C24H18FN3O2/c25-19-12-6-4-10-17(19)22-18-11-5-7-13-20(18)26-24(30)23(28-22)27-21(29)15-14-16-8-2-1-3-9-16/h1-15,23H,(H,26,30)(H,27,29)/b15-14+
InChIKeyUXNHLBPVNCIBGP-CCEZHUSRSA-N
MW399.43 g/mol
LogP3.77
Rot. Bonds4

About (E)-N-[5-(2-fluorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-3-phenylprop-2-enamide

(E)-N-[5-(2-fluorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-3-phenylprop-2-enamide (PubChem CID 14208208) has the molecular formula C24H18FN3O2 and a molecular weight of 399.43 g/mol. Its IUPAC name is (E)-N-[5-(2-fluorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[5-(2-fluorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-3-phenylprop-2-enamide
PubChem CID14208208
Molecular FormulaC24H18FN3O2
Molecular Weight399.43 g/mol
Exact Mass399.14
IUPAC Name(E)-N-[5-(2-fluorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-3-phenylprop-2-enamide
SMILESO=C(/C=C/c1ccccc1)NC1N=C(c2ccccc2F)c2ccccc2NC1=O
InChIInChI=1S/C24H18FN3O2/c25-19-12-6-4-10-17(19)22-18-11-5-7-13-20(18)26-24(30)23(28-22)27-21(29)15-14-16-8-2-1-3-9-16/h1-15,23H,(H,26,30)(H,27,29)/b15-14+
InChIKeyUXNHLBPVNCIBGP-CCEZHUSRSA-N
XLogP3.77
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.43
LogP ≤ 53.77
H-Bond Donors ≤ 52
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 (E)-N-[5-(2-fluorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-3-phenylprop-2-enamide?
The IUPAC name of (E)-N-[5-(2-fluorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-3-phenylprop-2-enamide (CID 14208208) is (E)-N-[5-(2-fluorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-[5-(2-fluorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-3-phenylprop-2-enamide?
The canonical SMILES for (E)-N-[5-(2-fluorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-3-phenylprop-2-enamide is O=C(/C=C/c1ccccc1)NC1N=C(c2ccccc2F)c2ccccc2NC1=O.
What is the InChIKey of (E)-N-[5-(2-fluorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-3-phenylprop-2-enamide?
The InChIKey is UXNHLBPVNCIBGP-CCEZHUSRSA-N. The full InChI is InChI=1S/C24H18FN3O2/c25-19-12-6-4-10-17(19)22-18-11-5-7-13-20(18)26-24(30)23(28-22)27-21(29)15-14-16-8-2-1-3-9-16/h1-15,23H,(H,26,30)(H,27,29)/b15-14+.
What are the key properties of (E)-N-[5-(2-fluorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-3-phenylprop-2-enamide?
(E)-N-[5-(2-fluorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-3-phenylprop-2-enamide has a molecular weight of 399.43 g/mol, XLogP of 3.77, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[5-(2-fluorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-3-phenylprop-2-enamide is sourced from PubChem (CID 14208208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).