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

C28H35FN2O3S — CID 11294968

IUPAC(E)-3-(3-fluorophenyl)-N-[4-[2-(7-methylsulfonyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]prop-2-enamide
SMILESCS(=O)(=O)c1ccc2c(c1)CCN(CCC1CCC(NC(=O)/C=C/c3cccc(F)c3)CC1)CC2
InChIInChI=1S/C28H35FN2O3S/c1-35(33,34)27-11-8-23-14-17-31(18-15-24(23)20-27)16-13-21-5-9-26(10-6-21)30-28(32)12-7-22-3-2-4-25(29)19-22/h2-4,7-8,11-12,19-21,26H,5-6,9-10,13-18H2,1H3,(H,30,32)/b12-7+
InChIKeyFBXKPSPDFUNMEE-KPKJPENVSA-N
MW498.66 g/mol
LogP4.41
Rot. Bonds7

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

(E)-3-(3-fluorophenyl)-N-[4-[2-(7-methylsulfonyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]prop-2-enamide (PubChem CID 11294968) has the molecular formula C28H35FN2O3S and a molecular weight of 498.66 g/mol. Its IUPAC name is (E)-3-(3-fluorophenyl)-N-[4-[2-(7-methylsulfonyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-fluorophenyl)-N-[4-[2-(7-methylsulfonyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]prop-2-enamide
PubChem CID11294968
Molecular FormulaC28H35FN2O3S
Molecular Weight498.66 g/mol
Exact Mass498.24
IUPAC Name(E)-3-(3-fluorophenyl)-N-[4-[2-(7-methylsulfonyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]prop-2-enamide
SMILESCS(=O)(=O)c1ccc2c(c1)CCN(CCC1CCC(NC(=O)/C=C/c3cccc(F)c3)CC1)CC2
InChIInChI=1S/C28H35FN2O3S/c1-35(33,34)27-11-8-23-14-17-31(18-15-24(23)20-27)16-13-21-5-9-26(10-6-21)30-28(32)12-7-22-3-2-4-25(29)19-22/h2-4,7-8,11-12,19-21,26H,5-6,9-10,13-18H2,1H3,(H,30,32)/b12-7+
InChIKeyFBXKPSPDFUNMEE-KPKJPENVSA-N
XLogP4.41
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.66
LogP ≤ 54.41
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-(3-fluorophenyl)-N-[4-[2-(7-methylsulfonyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]prop-2-enamide?
The IUPAC name of (E)-3-(3-fluorophenyl)-N-[4-[2-(7-methylsulfonyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]prop-2-enamide (CID 11294968) is (E)-3-(3-fluorophenyl)-N-[4-[2-(7-methylsulfonyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3-fluorophenyl)-N-[4-[2-(7-methylsulfonyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3-fluorophenyl)-N-[4-[2-(7-methylsulfonyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]prop-2-enamide is CS(=O)(=O)c1ccc2c(c1)CCN(CCC1CCC(NC(=O)/C=C/c3cccc(F)c3)CC1)CC2.
What is the InChIKey of (E)-3-(3-fluorophenyl)-N-[4-[2-(7-methylsulfonyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]prop-2-enamide?
The InChIKey is FBXKPSPDFUNMEE-KPKJPENVSA-N. The full InChI is InChI=1S/C28H35FN2O3S/c1-35(33,34)27-11-8-23-14-17-31(18-15-24(23)20-27)16-13-21-5-9-26(10-6-21)30-28(32)12-7-22-3-2-4-25(29)19-22/h2-4,7-8,11-12,19-21,26H,5-6,9-10,13-18H2,1H3,(H,30,32)/b12-7+.
What are the key properties of (E)-3-(3-fluorophenyl)-N-[4-[2-(7-methylsulfonyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]prop-2-enamide?
(E)-3-(3-fluorophenyl)-N-[4-[2-(7-methylsulfonyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]prop-2-enamide has a molecular weight of 498.66 g/mol, XLogP of 4.41, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-fluorophenyl)-N-[4-[2-(7-methylsulfonyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]prop-2-enamide is sourced from PubChem (CID 11294968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).