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

C28H36ClFN2O3S — CID 45264008

IUPAC(E)-3-(4-fluorophenyl)-N-[4-[2-(7-methylsulfonyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]prop-2-enamide;hydrochloride
SMILESCS(=O)(=O)c1ccc2c(c1)CCN(CCC1CCC(NC(=O)/C=C/c3ccc(F)cc3)CC1)CC2.Cl
InChIInChI=1S/C28H35FN2O3S.ClH/c1-35(33,34)27-12-7-23-15-18-31(19-16-24(23)20-27)17-14-22-4-10-26(11-5-22)30-28(32)13-6-21-2-8-25(29)9-3-21;/h2-3,6-9,12-13,20,22,26H,4-5,10-11,14-19H2,1H3,(H,30,32);1H/b13-6+;
InChIKeyGXBDUDDARGRFRF-AWFSDRIXSA-N
MW535.13 g/mol
LogP4.83
Rot. Bonds7

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

(E)-3-(4-fluorophenyl)-N-[4-[2-(7-methylsulfonyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]prop-2-enamide;hydrochloride (PubChem CID 45264008) has the molecular formula C28H36ClFN2O3S and a molecular weight of 535.13 g/mol. Its IUPAC name is (E)-3-(4-fluorophenyl)-N-[4-[2-(7-methylsulfonyl-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-methylsulfonyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]prop-2-enamide;hydrochloride
PubChem CID45264008
Molecular FormulaC28H36ClFN2O3S
Molecular Weight535.13 g/mol
Exact Mass534.21
IUPAC Name(E)-3-(4-fluorophenyl)-N-[4-[2-(7-methylsulfonyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]prop-2-enamide;hydrochloride
SMILESCS(=O)(=O)c1ccc2c(c1)CCN(CCC1CCC(NC(=O)/C=C/c3ccc(F)cc3)CC1)CC2.Cl
InChIInChI=1S/C28H35FN2O3S.ClH/c1-35(33,34)27-12-7-23-15-18-31(19-16-24(23)20-27)17-14-22-4-10-26(11-5-22)30-28(32)13-6-21-2-8-25(29)9-3-21;/h2-3,6-9,12-13,20,22,26H,4-5,10-11,14-19H2,1H3,(H,30,32);1H/b13-6+;
InChIKeyGXBDUDDARGRFRF-AWFSDRIXSA-N
XLogP4.83
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.13
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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)-3-(4-fluorophenyl)-N-[4-[2-(7-methylsulfonyl-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-methylsulfonyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]prop-2-enamide;hydrochloride (CID 45264008) is (E)-3-(4-fluorophenyl)-N-[4-[2-(7-methylsulfonyl-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-methylsulfonyl-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-methylsulfonyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]prop-2-enamide;hydrochloride is CS(=O)(=O)c1ccc2c(c1)CCN(CCC1CCC(NC(=O)/C=C/c3ccc(F)cc3)CC1)CC2.Cl.
What is the InChIKey of (E)-3-(4-fluorophenyl)-N-[4-[2-(7-methylsulfonyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]prop-2-enamide;hydrochloride?
The InChIKey is GXBDUDDARGRFRF-AWFSDRIXSA-N. The full InChI is InChI=1S/C28H35FN2O3S.ClH/c1-35(33,34)27-12-7-23-15-18-31(19-16-24(23)20-27)17-14-22-4-10-26(11-5-22)30-28(32)13-6-21-2-8-25(29)9-3-21;/h2-3,6-9,12-13,20,22,26H,4-5,10-11,14-19H2,1H3,(H,30,32);1H/b13-6+;.
What are the key properties of (E)-3-(4-fluorophenyl)-N-[4-[2-(7-methylsulfonyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]prop-2-enamide;hydrochloride?
(E)-3-(4-fluorophenyl)-N-[4-[2-(7-methylsulfonyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]prop-2-enamide;hydrochloride has a molecular weight of 535.13 g/mol, XLogP of 4.83, 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-methylsulfonyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]prop-2-enamide;hydrochloride is sourced from PubChem (CID 45264008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).