(E)-3-(4-fluorophenyl)-N-[4-[2-[7-(3-methyl-1,2,4-oxadiazol-5-yl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]prop-2-enamide;hydrochloride

C30H36ClFN4O2 — CID 44534059

IUPAC(E)-3-(4-fluorophenyl)-N-[4-[2-[7-(3-methyl-1,2,4-oxadiazol-5-yl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]prop-2-enamide;hydrochloride
SMILESCc1noc(-c2ccc3c(c2)CCN(CCC2CCC(NC(=O)/C=C/c4ccc(F)cc4)CC2)CC3)n1.Cl
InChIInChI=1S/C30H35FN4O2.ClH/c1-21-32-30(37-34-21)26-8-7-24-15-18-35(19-16-25(24)20-26)17-14-23-4-11-28(12-5-23)33-29(36)13-6-22-2-9-27(31)10-3-22;/h2-3,6-10,13,20,23,28H,4-5,11-12,14-19H2,1H3,(H,33,36);1H/b13-6+;
InChIKeyMZJADEXRPQXXPS-AWFSDRIXSA-N
MW539.10 g/mol
LogP5.79
Rot. Bonds7

About (E)-3-(4-fluorophenyl)-N-[4-[2-[7-(3-methyl-1,2,4-oxadiazol-5-yl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]prop-2-enamide;hydrochloride

(E)-3-(4-fluorophenyl)-N-[4-[2-[7-(3-methyl-1,2,4-oxadiazol-5-yl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]prop-2-enamide;hydrochloride (PubChem CID 44534059) has the molecular formula C30H36ClFN4O2 and a molecular weight of 539.10 g/mol. Its IUPAC name is (E)-3-(4-fluorophenyl)-N-[4-[2-[7-(3-methyl-1,2,4-oxadiazol-5-yl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]prop-2-enamide;hydrochloride.

Molecular Properties

Compound Name(E)-3-(4-fluorophenyl)-N-[4-[2-[7-(3-methyl-1,2,4-oxadiazol-5-yl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]prop-2-enamide;hydrochloride
PubChem CID44534059
Molecular FormulaC30H36ClFN4O2
Molecular Weight539.10 g/mol
Exact Mass538.25
IUPAC Name(E)-3-(4-fluorophenyl)-N-[4-[2-[7-(3-methyl-1,2,4-oxadiazol-5-yl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]prop-2-enamide;hydrochloride
SMILESCc1noc(-c2ccc3c(c2)CCN(CCC2CCC(NC(=O)/C=C/c4ccc(F)cc4)CC2)CC3)n1.Cl
InChIInChI=1S/C30H35FN4O2.ClH/c1-21-32-30(37-34-21)26-8-7-24-15-18-35(19-16-25(24)20-26)17-14-23-4-11-28(12-5-23)33-29(36)13-6-22-2-9-27(31)10-3-22;/h2-3,6-10,13,20,23,28H,4-5,11-12,14-19H2,1H3,(H,33,36);1H/b13-6+;
InChIKeyMZJADEXRPQXXPS-AWFSDRIXSA-N
XLogP5.79
TPSA71.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.10
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-3-(4-fluorophenyl)-N-[4-[2-[7-(3-methyl-1,2,4-oxadiazol-5-yl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]prop-2-enamide;hydrochloride 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 (E)-3-(4-fluorophenyl)-N-[4-[2-[7-(3-methyl-1,2,4-oxadiazol-5-yl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]prop-2-enamide;hydrochloride?
The IUPAC name of (E)-3-(4-fluorophenyl)-N-[4-[2-[7-(3-methyl-1,2,4-oxadiazol-5-yl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]prop-2-enamide;hydrochloride (CID 44534059) is (E)-3-(4-fluorophenyl)-N-[4-[2-[7-(3-methyl-1,2,4-oxadiazol-5-yl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]prop-2-enamide;hydrochloride.
What is the SMILES notation for (E)-3-(4-fluorophenyl)-N-[4-[2-[7-(3-methyl-1,2,4-oxadiazol-5-yl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]prop-2-enamide;hydrochloride?
The canonical SMILES for (E)-3-(4-fluorophenyl)-N-[4-[2-[7-(3-methyl-1,2,4-oxadiazol-5-yl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]prop-2-enamide;hydrochloride is Cc1noc(-c2ccc3c(c2)CCN(CCC2CCC(NC(=O)/C=C/c4ccc(F)cc4)CC2)CC3)n1.Cl.
What is the InChIKey of (E)-3-(4-fluorophenyl)-N-[4-[2-[7-(3-methyl-1,2,4-oxadiazol-5-yl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]prop-2-enamide;hydrochloride?
The InChIKey is MZJADEXRPQXXPS-AWFSDRIXSA-N. The full InChI is InChI=1S/C30H35FN4O2.ClH/c1-21-32-30(37-34-21)26-8-7-24-15-18-35(19-16-25(24)20-26)17-14-23-4-11-28(12-5-23)33-29(36)13-6-22-2-9-27(31)10-3-22;/h2-3,6-10,13,20,23,28H,4-5,11-12,14-19H2,1H3,(H,33,36);1H/b13-6+;.
What are the key properties of (E)-3-(4-fluorophenyl)-N-[4-[2-[7-(3-methyl-1,2,4-oxadiazol-5-yl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]prop-2-enamide;hydrochloride?
(E)-3-(4-fluorophenyl)-N-[4-[2-[7-(3-methyl-1,2,4-oxadiazol-5-yl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]prop-2-enamide;hydrochloride has a molecular weight of 539.10 g/mol, XLogP of 5.79, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-fluorophenyl)-N-[4-[2-[7-(3-methyl-1,2,4-oxadiazol-5-yl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]prop-2-enamide;hydrochloride is sourced from PubChem (CID 44534059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).