2-(cyclooct-4-en-1-ylmethyl)-3,9-dimethyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-3,4-dihydro-2-benzazepine-8-carboxamide

C26H35F3N2O2 — CID 123470707

IUPAC2-(cyclooct-4-en-1-ylmethyl)-3,9-dimethyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-3,4-dihydro-2-benzazepine-8-carboxamide
SMILESCc1c(C(=O)NCCOCC(F)(F)F)ccc2c1=CN(CC1CCC=CCCC1)C(C)CC=2
InChIInChI=1S/C26H35F3N2O2/c1-19-10-11-22-12-13-23(25(32)30-14-15-33-18-26(27,28)29)20(2)24(22)17-31(19)16-21-8-6-4-3-5-7-9-21/h3-4,11-13,17,19,21H,5-10,14-16,18H2,1-2H3,(H,30,32)
InChIKeyDSHFFYXRIFNWCS-UHFFFAOYSA-N
MW464.57 g/mol
LogP4.05
Rot. Bonds7

About 2-(cyclooct-4-en-1-ylmethyl)-3,9-dimethyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-3,4-dihydro-2-benzazepine-8-carboxamide

2-(cyclooct-4-en-1-ylmethyl)-3,9-dimethyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-3,4-dihydro-2-benzazepine-8-carboxamide (PubChem CID 123470707) has the molecular formula C26H35F3N2O2 and a molecular weight of 464.57 g/mol. Its IUPAC name is 2-(cyclooct-4-en-1-ylmethyl)-3,9-dimethyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-3,4-dihydro-2-benzazepine-8-carboxamide.

Molecular Properties

Compound Name2-(cyclooct-4-en-1-ylmethyl)-3,9-dimethyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-3,4-dihydro-2-benzazepine-8-carboxamide
PubChem CID123470707
Molecular FormulaC26H35F3N2O2
Molecular Weight464.57 g/mol
Exact Mass464.27
IUPAC Name2-(cyclooct-4-en-1-ylmethyl)-3,9-dimethyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-3,4-dihydro-2-benzazepine-8-carboxamide
SMILESCc1c(C(=O)NCCOCC(F)(F)F)ccc2c1=CN(CC1CCC=CCCC1)C(C)CC=2
InChIInChI=1S/C26H35F3N2O2/c1-19-10-11-22-12-13-23(25(32)30-14-15-33-18-26(27,28)29)20(2)24(22)17-31(19)16-21-8-6-4-3-5-7-9-21/h3-4,11-13,17,19,21H,5-10,14-16,18H2,1-2H3,(H,30,32)
InChIKeyDSHFFYXRIFNWCS-UHFFFAOYSA-N
XLogP4.05
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.57
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[[3-[2-[4-(1,1-difluoroprop-2-enyl)-3-ethenylcyclohexa-1,3-dien-1-yl]-2-oxoethyl]cyclohexyl]methyl]-9-ethyl-N-(2-methoxyethyl)-3-methyl-3,4-dihydro-2-benzazepine-8-carboxamide
CID 123385489
2-(cyclohex-3-en-1-ylmethyl)-N-[2-(1,1-difluoropropoxy)ethyl]-6-methylisoquinoline-7-carboxamide
CID 123863199
N-[2-(2,2-difluoropent-3-enoxy)ethyl]-3,9-dimethyl-2-[[1-(4-methylcyclohexa-1,5-diene-1-carbonyl)piperidin-4-yl]methyl]-3,4-dihydro-2-benzazepine-8-carboxamide
CID 123938974
2-(4-bicyclo[6.1.0]nonanylmethyl)-9-(2,2-difluorobutoxy)-N-(2-methoxyethyl)-3-methyl-3,4-dihydro-2-benzazepine-8-carboxamide
CID 123939926
(3E)-2-ethyl-4-methylidene-3-[[methyl(2-methylbutyl)amino]methylidene]-N-[2-(trifluoromethoxy)ethyl]cyclohexa-1,5-diene-1-carboxamide
CID 144747277
(3E)-2-ethyl-4-methylidene-3-[[methyl(2-methylbutyl)amino]methylidene]-N-[2-(2,2,2-trifluoroethoxy)ethyl]cyclohexa-1,5-diene-1-carboxamide
CID 144747390
(3E)-2-methyl-4-methylidene-3-[[methyl(piperidin-4-ylmethyl)amino]methylidene]-N-[2-(2,2,2-trifluoroethoxy)ethyl]cyclohexa-1,5-diene-1-carboxamide
CID 144747424
1-(2-ethoxyethyl)-6-oxo-N-[5-(2,2,2-trifluoroethyl)spiro[2.3]hexan-2-yl]pyridine-3-carboxamide
CID 178166145
1-(2-ethoxyethyl)-6-oxo-N-[3-(2,2,2-trifluoroethyl)cyclobutyl]pyridine-3-carboxamide
CID 178166260
(3E)-N-[2-(2-fluoroethoxy)ethyl]-2-methyl-4-methylidene-3-(4-propylheptylidene)cyclohexa-1,5-diene-1-carboxamide
CID 144747355
(3E)-N-[2-(2,2-difluoropropoxy)ethyl]-2-methyl-4-methylidene-3-(4-propylheptylidene)cyclohexa-1,5-diene-1-carboxamide
CID 144747655
(3E)-2-methyl-4-methylidene-3-[[methyl-[(1-methylpiperidin-4-yl)methyl]amino]methylidene]-N-[2-(2,2,2-trifluoroethoxy)ethyl]cyclohexa-1,5-diene-1-carboxamide
CID 145584565

Frequently Asked Questions

What is the IUPAC name of 2-(cyclooct-4-en-1-ylmethyl)-3,9-dimethyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-3,4-dihydro-2-benzazepine-8-carboxamide?
The IUPAC name of 2-(cyclooct-4-en-1-ylmethyl)-3,9-dimethyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-3,4-dihydro-2-benzazepine-8-carboxamide (CID 123470707) is 2-(cyclooct-4-en-1-ylmethyl)-3,9-dimethyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-3,4-dihydro-2-benzazepine-8-carboxamide.
What is the SMILES notation for 2-(cyclooct-4-en-1-ylmethyl)-3,9-dimethyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-3,4-dihydro-2-benzazepine-8-carboxamide?
The canonical SMILES for 2-(cyclooct-4-en-1-ylmethyl)-3,9-dimethyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-3,4-dihydro-2-benzazepine-8-carboxamide is Cc1c(C(=O)NCCOCC(F)(F)F)ccc2c1=CN(CC1CCC=CCCC1)C(C)CC=2.
What is the InChIKey of 2-(cyclooct-4-en-1-ylmethyl)-3,9-dimethyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-3,4-dihydro-2-benzazepine-8-carboxamide?
The InChIKey is DSHFFYXRIFNWCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35F3N2O2/c1-19-10-11-22-12-13-23(25(32)30-14-15-33-18-26(27,28)29)20(2)24(22)17-31(19)16-21-8-6-4-3-5-7-9-21/h3-4,11-13,17,19,21H,5-10,14-16,18H2,1-2H3,(H,30,32).
What are the key properties of 2-(cyclooct-4-en-1-ylmethyl)-3,9-dimethyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-3,4-dihydro-2-benzazepine-8-carboxamide?
2-(cyclooct-4-en-1-ylmethyl)-3,9-dimethyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-3,4-dihydro-2-benzazepine-8-carboxamide has a molecular weight of 464.57 g/mol, XLogP of 4.05, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclooct-4-en-1-ylmethyl)-3,9-dimethyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-3,4-dihydro-2-benzazepine-8-carboxamide is sourced from PubChem (CID 123470707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).