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

C28H32FN3O — CID 12049911

IUPAC(E)-N-[4-[2-(7-cyano-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]-3-(4-fluorophenyl)prop-2-enamide
SMILESN#Cc1ccc2c(c1)CCN(CCC1CCC(NC(=O)/C=C/c3ccc(F)cc3)CC1)CC2
InChIInChI=1S/C28H32FN3O/c29-26-8-2-21(3-9-26)6-12-28(33)31-27-10-4-22(5-11-27)13-16-32-17-14-24-7-1-23(20-30)19-25(24)15-18-32/h1-3,6-9,12,19,22,27H,4-5,10-11,13-18H2,(H,31,33)/b12-6+
InChIKeyFGNNTMOHGQLEJO-WUXMJOGZSA-N
MW445.58 g/mol
LogP4.88
Rot. Bonds6

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

(E)-N-[4-[2-(7-cyano-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]-3-(4-fluorophenyl)prop-2-enamide (PubChem CID 12049911) has the molecular formula C28H32FN3O and a molecular weight of 445.58 g/mol. Its IUPAC name is (E)-N-[4-[2-(7-cyano-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]-3-(4-fluorophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-[2-(7-cyano-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]-3-(4-fluorophenyl)prop-2-enamide
PubChem CID12049911
Molecular FormulaC28H32FN3O
Molecular Weight445.58 g/mol
Exact Mass445.25
IUPAC Name(E)-N-[4-[2-(7-cyano-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]-3-(4-fluorophenyl)prop-2-enamide
SMILESN#Cc1ccc2c(c1)CCN(CCC1CCC(NC(=O)/C=C/c3ccc(F)cc3)CC1)CC2
InChIInChI=1S/C28H32FN3O/c29-26-8-2-21(3-9-26)6-12-28(33)31-27-10-4-22(5-11-27)13-16-32-17-14-24-7-1-23(20-30)19-25(24)15-18-32/h1-3,6-9,12,19,22,27H,4-5,10-11,13-18H2,(H,31,33)/b12-6+
InChIKeyFGNNTMOHGQLEJO-WUXMJOGZSA-N
XLogP4.88
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.58
LogP ≤ 54.88
H-Bond Donors ≤ 51
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-[4-[2-(7-cyano-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]-3-(4-fluorophenyl)prop-2-enamide?
The IUPAC name of (E)-N-[4-[2-(7-cyano-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]-3-(4-fluorophenyl)prop-2-enamide (CID 12049911) is (E)-N-[4-[2-(7-cyano-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]-3-(4-fluorophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[4-[2-(7-cyano-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]-3-(4-fluorophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[4-[2-(7-cyano-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]-3-(4-fluorophenyl)prop-2-enamide is N#Cc1ccc2c(c1)CCN(CCC1CCC(NC(=O)/C=C/c3ccc(F)cc3)CC1)CC2.
What is the InChIKey of (E)-N-[4-[2-(7-cyano-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]-3-(4-fluorophenyl)prop-2-enamide?
The InChIKey is FGNNTMOHGQLEJO-WUXMJOGZSA-N. The full InChI is InChI=1S/C28H32FN3O/c29-26-8-2-21(3-9-26)6-12-28(33)31-27-10-4-22(5-11-27)13-16-32-17-14-24-7-1-23(20-30)19-25(24)15-18-32/h1-3,6-9,12,19,22,27H,4-5,10-11,13-18H2,(H,31,33)/b12-6+.
What are the key properties of (E)-N-[4-[2-(7-cyano-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]-3-(4-fluorophenyl)prop-2-enamide?
(E)-N-[4-[2-(7-cyano-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]-3-(4-fluorophenyl)prop-2-enamide has a molecular weight of 445.58 g/mol, XLogP of 4.88, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-[2-(7-cyano-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]-3-(4-fluorophenyl)prop-2-enamide is sourced from PubChem (CID 12049911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).