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

C31H37ClFN3O2 — CID 44534121

IUPAC(E)-3-(4-fluorophenyl)-N-[4-[2-[7-(3-methyl-1,2-oxazol-5-yl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]prop-2-enamide;hydrochloride
SMILESCc1cc(-c2ccc3c(c2)CCN(CCC2CCC(NC(=O)/C=C/c4ccc(F)cc4)CC2)CC3)on1.Cl
InChIInChI=1S/C31H36FN3O2.ClH/c1-22-20-30(37-34-22)27-8-7-25-15-18-35(19-16-26(25)21-27)17-14-24-4-11-29(12-5-24)33-31(36)13-6-23-2-9-28(32)10-3-23;/h2-3,6-10,13,20-21,24,29H,4-5,11-12,14-19H2,1H3,(H,33,36);1H/b13-6+;
InChIKeyCLJRHUMLSLRDAY-AWFSDRIXSA-N
MW538.11 g/mol
LogP6.39
Rot. Bonds7

About (E)-3-(4-fluorophenyl)-N-[4-[2-[7-(3-methyl-1,2-oxazol-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-oxazol-5-yl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]prop-2-enamide;hydrochloride (PubChem CID 44534121) has the molecular formula C31H37ClFN3O2 and a molecular weight of 538.11 g/mol. Its IUPAC name is (E)-3-(4-fluorophenyl)-N-[4-[2-[7-(3-methyl-1,2-oxazol-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-oxazol-5-yl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]prop-2-enamide;hydrochloride
PubChem CID44534121
Molecular FormulaC31H37ClFN3O2
Molecular Weight538.11 g/mol
Exact Mass537.26
IUPAC Name(E)-3-(4-fluorophenyl)-N-[4-[2-[7-(3-methyl-1,2-oxazol-5-yl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]prop-2-enamide;hydrochloride
SMILESCc1cc(-c2ccc3c(c2)CCN(CCC2CCC(NC(=O)/C=C/c4ccc(F)cc4)CC2)CC3)on1.Cl
InChIInChI=1S/C31H36FN3O2.ClH/c1-22-20-30(37-34-22)27-8-7-25-15-18-35(19-16-26(25)21-27)17-14-24-4-11-29(12-5-24)33-31(36)13-6-23-2-9-28(32)10-3-23;/h2-3,6-10,13,20-21,24,29H,4-5,11-12,14-19H2,1H3,(H,33,36);1H/b13-6+;
InChIKeyCLJRHUMLSLRDAY-AWFSDRIXSA-N
XLogP6.39
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.11
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-oxazol-5-yl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]prop-2-enamide;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-fluorophenyl)-N-[4-[2-[7-(3-methyl-1,2-oxazol-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-oxazol-5-yl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]prop-2-enamide;hydrochloride (CID 44534121) is (E)-3-(4-fluorophenyl)-N-[4-[2-[7-(3-methyl-1,2-oxazol-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-oxazol-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-oxazol-5-yl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]prop-2-enamide;hydrochloride is Cc1cc(-c2ccc3c(c2)CCN(CCC2CCC(NC(=O)/C=C/c4ccc(F)cc4)CC2)CC3)on1.Cl.
What is the InChIKey of (E)-3-(4-fluorophenyl)-N-[4-[2-[7-(3-methyl-1,2-oxazol-5-yl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]prop-2-enamide;hydrochloride?
The InChIKey is CLJRHUMLSLRDAY-AWFSDRIXSA-N. The full InChI is InChI=1S/C31H36FN3O2.ClH/c1-22-20-30(37-34-22)27-8-7-25-15-18-35(19-16-26(25)21-27)17-14-24-4-11-29(12-5-24)33-31(36)13-6-23-2-9-28(32)10-3-23;/h2-3,6-10,13,20-21,24,29H,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-oxazol-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-oxazol-5-yl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]prop-2-enamide;hydrochloride has a molecular weight of 538.11 g/mol, XLogP of 6.39, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-fluorophenyl)-N-[4-[2-[7-(3-methyl-1,2-oxazol-5-yl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]prop-2-enamide;hydrochloride is sourced from PubChem (CID 44534121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).