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

C31H36FN3O2 — CID 11613040

IUPAC(E)-3-(4-fluorophenyl)-N-[4-[2-[7-(5-methyl-1,2-oxazol-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]prop-2-enamide
SMILESCc1cc(-c2ccc3c(c2)CCN(CCC2CCC(NC(=O)/C=C/c4ccc(F)cc4)CC2)CC3)no1
InChIInChI=1S/C31H36FN3O2/c1-22-20-30(34-37-22)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)/b13-6+
InChIKeyJFHDHAFFMDSZKV-AWNIVKPZSA-N
MW501.65 g/mol
LogP5.97
Rot. Bonds7

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

(E)-3-(4-fluorophenyl)-N-[4-[2-[7-(5-methyl-1,2-oxazol-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]prop-2-enamide (PubChem CID 11613040) has the molecular formula C31H36FN3O2 and a molecular weight of 501.65 g/mol. Its IUPAC name is (E)-3-(4-fluorophenyl)-N-[4-[2-[7-(5-methyl-1,2-oxazol-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-fluorophenyl)-N-[4-[2-[7-(5-methyl-1,2-oxazol-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]prop-2-enamide
PubChem CID11613040
Molecular FormulaC31H36FN3O2
Molecular Weight501.65 g/mol
Exact Mass501.28
IUPAC Name(E)-3-(4-fluorophenyl)-N-[4-[2-[7-(5-methyl-1,2-oxazol-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]prop-2-enamide
SMILESCc1cc(-c2ccc3c(c2)CCN(CCC2CCC(NC(=O)/C=C/c4ccc(F)cc4)CC2)CC3)no1
InChIInChI=1S/C31H36FN3O2/c1-22-20-30(34-37-22)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)/b13-6+
InChIKeyJFHDHAFFMDSZKV-AWNIVKPZSA-N
XLogP5.97
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.65
LogP ≤ 55.97
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-(5-methyl-1,2-oxazol-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]prop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-fluorophenyl)-N-[4-[2-[7-(5-methyl-1,2-oxazol-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]prop-2-enamide?
The IUPAC name of (E)-3-(4-fluorophenyl)-N-[4-[2-[7-(5-methyl-1,2-oxazol-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]prop-2-enamide (CID 11613040) is (E)-3-(4-fluorophenyl)-N-[4-[2-[7-(5-methyl-1,2-oxazol-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(4-fluorophenyl)-N-[4-[2-[7-(5-methyl-1,2-oxazol-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]prop-2-enamide?
The canonical SMILES for (E)-3-(4-fluorophenyl)-N-[4-[2-[7-(5-methyl-1,2-oxazol-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]prop-2-enamide is Cc1cc(-c2ccc3c(c2)CCN(CCC2CCC(NC(=O)/C=C/c4ccc(F)cc4)CC2)CC3)no1.
What is the InChIKey of (E)-3-(4-fluorophenyl)-N-[4-[2-[7-(5-methyl-1,2-oxazol-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]prop-2-enamide?
The InChIKey is JFHDHAFFMDSZKV-AWNIVKPZSA-N. The full InChI is InChI=1S/C31H36FN3O2/c1-22-20-30(34-37-22)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)/b13-6+.
What are the key properties of (E)-3-(4-fluorophenyl)-N-[4-[2-[7-(5-methyl-1,2-oxazol-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]prop-2-enamide?
(E)-3-(4-fluorophenyl)-N-[4-[2-[7-(5-methyl-1,2-oxazol-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]prop-2-enamide has a molecular weight of 501.65 g/mol, XLogP of 5.97, 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-(5-methyl-1,2-oxazol-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]prop-2-enamide is sourced from PubChem (CID 11613040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).