2-[[3-[2-[4-(1,1-difluoroprop-2-enylsulfanyl)cyclohexa-1,3-dien-1-yl]-2-oxoethyl]cyclohexyl]methyl]-N-(2-methoxyethyl)-3,7-dimethyl-3,4-dihydro-2-benzazepine-8-carboxamide

C34H44F2N2O3S — CID 123623322

IUPAC2-[[3-[2-[4-(1,1-difluoroprop-2-enylsulfanyl)cyclohexa-1,3-dien-1-yl]-2-oxoethyl]cyclohexyl]methyl]-N-(2-methoxyethyl)-3,7-dimethyl-3,4-dihydro-2-benzazepine-8-carboxamide
SMILESC=CC(F)(F)SC1=CC=C(C(=O)CC2CCCC(CN3C=c4cc(C(=O)NCCOC)c(C)cc4=CCC3C)C2)CC1
InChIInChI=1S/C34H44F2N2O3S/c1-5-34(35,36)42-30-13-11-27(12-14-30)32(39)19-25-7-6-8-26(18-25)21-38-22-29-20-31(33(40)37-15-16-41-4)23(2)17-28(29)10-9-24(38)3/h5,10-11,13,17,20,22,24-26H,1,6-9,12,14-16,18-19,21H2,2-4H3,(H,37,40)
InChIKeyHENNLXSVSOCXIP-UHFFFAOYSA-N
MW598.80 g/mol
LogP5.87
Rot. Bonds12

About 2-[[3-[2-[4-(1,1-difluoroprop-2-enylsulfanyl)cyclohexa-1,3-dien-1-yl]-2-oxoethyl]cyclohexyl]methyl]-N-(2-methoxyethyl)-3,7-dimethyl-3,4-dihydro-2-benzazepine-8-carboxamide

2-[[3-[2-[4-(1,1-difluoroprop-2-enylsulfanyl)cyclohexa-1,3-dien-1-yl]-2-oxoethyl]cyclohexyl]methyl]-N-(2-methoxyethyl)-3,7-dimethyl-3,4-dihydro-2-benzazepine-8-carboxamide (PubChem CID 123623322) has the molecular formula C34H44F2N2O3S and a molecular weight of 598.80 g/mol. Its IUPAC name is 2-[[3-[2-[4-(1,1-difluoroprop-2-enylsulfanyl)cyclohexa-1,3-dien-1-yl]-2-oxoethyl]cyclohexyl]methyl]-N-(2-methoxyethyl)-3,7-dimethyl-3,4-dihydro-2-benzazepine-8-carboxamide.

Molecular Properties

Compound Name2-[[3-[2-[4-(1,1-difluoroprop-2-enylsulfanyl)cyclohexa-1,3-dien-1-yl]-2-oxoethyl]cyclohexyl]methyl]-N-(2-methoxyethyl)-3,7-dimethyl-3,4-dihydro-2-benzazepine-8-carboxamide
PubChem CID123623322
Molecular FormulaC34H44F2N2O3S
Molecular Weight598.80 g/mol
Exact Mass598.30
IUPAC Name2-[[3-[2-[4-(1,1-difluoroprop-2-enylsulfanyl)cyclohexa-1,3-dien-1-yl]-2-oxoethyl]cyclohexyl]methyl]-N-(2-methoxyethyl)-3,7-dimethyl-3,4-dihydro-2-benzazepine-8-carboxamide
SMILESC=CC(F)(F)SC1=CC=C(C(=O)CC2CCCC(CN3C=c4cc(C(=O)NCCOC)c(C)cc4=CCC3C)C2)CC1
InChIInChI=1S/C34H44F2N2O3S/c1-5-34(35,36)42-30-13-11-27(12-14-30)32(39)19-25-7-6-8-26(18-25)21-38-22-29-20-31(33(40)37-15-16-41-4)23(2)17-28(29)10-9-24(38)3/h5,10-11,13,17,20,22,24-26H,1,6-9,12,14-16,18-19,21H2,2-4H3,(H,37,40)
InChIKeyHENNLXSVSOCXIP-UHFFFAOYSA-N
XLogP5.87
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.80
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-[[3-[2-[4-(1,1-difluoroprop-2-enylsulfanyl)cyclohexa-1,3-dien-1-yl]-2-oxoethyl]cyclohexyl]methyl]-N-(2-methoxyethyl)-3,7-dimethyl-3,4-dihydro-2-benzazepine-8-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[2-[4-(1,1-difluoroprop-2-enylsulfanyl)cyclohexa-1,3-dien-1-yl]-2-oxoethyl]cyclohexyl]methyl]-N-(2-methoxyethyl)-3,7-dimethyl-3,4-dihydro-2-benzazepine-8-carboxamide?
The IUPAC name of 2-[[3-[2-[4-(1,1-difluoroprop-2-enylsulfanyl)cyclohexa-1,3-dien-1-yl]-2-oxoethyl]cyclohexyl]methyl]-N-(2-methoxyethyl)-3,7-dimethyl-3,4-dihydro-2-benzazepine-8-carboxamide (CID 123623322) is 2-[[3-[2-[4-(1,1-difluoroprop-2-enylsulfanyl)cyclohexa-1,3-dien-1-yl]-2-oxoethyl]cyclohexyl]methyl]-N-(2-methoxyethyl)-3,7-dimethyl-3,4-dihydro-2-benzazepine-8-carboxamide.
What is the SMILES notation for 2-[[3-[2-[4-(1,1-difluoroprop-2-enylsulfanyl)cyclohexa-1,3-dien-1-yl]-2-oxoethyl]cyclohexyl]methyl]-N-(2-methoxyethyl)-3,7-dimethyl-3,4-dihydro-2-benzazepine-8-carboxamide?
The canonical SMILES for 2-[[3-[2-[4-(1,1-difluoroprop-2-enylsulfanyl)cyclohexa-1,3-dien-1-yl]-2-oxoethyl]cyclohexyl]methyl]-N-(2-methoxyethyl)-3,7-dimethyl-3,4-dihydro-2-benzazepine-8-carboxamide is C=CC(F)(F)SC1=CC=C(C(=O)CC2CCCC(CN3C=c4cc(C(=O)NCCOC)c(C)cc4=CCC3C)C2)CC1.
What is the InChIKey of 2-[[3-[2-[4-(1,1-difluoroprop-2-enylsulfanyl)cyclohexa-1,3-dien-1-yl]-2-oxoethyl]cyclohexyl]methyl]-N-(2-methoxyethyl)-3,7-dimethyl-3,4-dihydro-2-benzazepine-8-carboxamide?
The InChIKey is HENNLXSVSOCXIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H44F2N2O3S/c1-5-34(35,36)42-30-13-11-27(12-14-30)32(39)19-25-7-6-8-26(18-25)21-38-22-29-20-31(33(40)37-15-16-41-4)23(2)17-28(29)10-9-24(38)3/h5,10-11,13,17,20,22,24-26H,1,6-9,12,14-16,18-19,21H2,2-4H3,(H,37,40).
What are the key properties of 2-[[3-[2-[4-(1,1-difluoroprop-2-enylsulfanyl)cyclohexa-1,3-dien-1-yl]-2-oxoethyl]cyclohexyl]methyl]-N-(2-methoxyethyl)-3,7-dimethyl-3,4-dihydro-2-benzazepine-8-carboxamide?
2-[[3-[2-[4-(1,1-difluoroprop-2-enylsulfanyl)cyclohexa-1,3-dien-1-yl]-2-oxoethyl]cyclohexyl]methyl]-N-(2-methoxyethyl)-3,7-dimethyl-3,4-dihydro-2-benzazepine-8-carboxamide has a molecular weight of 598.80 g/mol, XLogP of 5.87, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[2-[4-(1,1-difluoroprop-2-enylsulfanyl)cyclohexa-1,3-dien-1-yl]-2-oxoethyl]cyclohexyl]methyl]-N-(2-methoxyethyl)-3,7-dimethyl-3,4-dihydro-2-benzazepine-8-carboxamide is sourced from PubChem (CID 123623322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).