2-(cyclohex-3-en-1-ylmethyl)-N-[2-(1,1-difluoropropoxy)ethyl]-6-methylisoquinoline-7-carboxamide

C23H28F2N2O2 — CID 123863199

IUPAC2-(cyclohex-3-en-1-ylmethyl)-N-[2-(1,1-difluoropropoxy)ethyl]-6-methylisoquinoline-7-carboxamide
SMILESCCC(F)(F)OCCNC(=O)c1cc2c(cc1C)=C=CN(CC1CC=CCC1)C=2
InChIInChI=1S/C23H28F2N2O2/c1-3-23(24,25)29-12-10-26-22(28)21-14-20-16-27(11-9-19(20)13-17(21)2)15-18-7-5-4-6-8-18/h4-5,11,13-14,16,18H,3,6-8,10,12,15H2,1-2H3,(H,26,28)
InChIKeyRYCABHZBAZBREZ-UHFFFAOYSA-N
MW402.49 g/mol
LogP3.05
Rot. Bonds8

About 2-(cyclohex-3-en-1-ylmethyl)-N-[2-(1,1-difluoropropoxy)ethyl]-6-methylisoquinoline-7-carboxamide

2-(cyclohex-3-en-1-ylmethyl)-N-[2-(1,1-difluoropropoxy)ethyl]-6-methylisoquinoline-7-carboxamide (PubChem CID 123863199) has the molecular formula C23H28F2N2O2 and a molecular weight of 402.49 g/mol. Its IUPAC name is 2-(cyclohex-3-en-1-ylmethyl)-N-[2-(1,1-difluoropropoxy)ethyl]-6-methylisoquinoline-7-carboxamide.

Molecular Properties

Compound Name2-(cyclohex-3-en-1-ylmethyl)-N-[2-(1,1-difluoropropoxy)ethyl]-6-methylisoquinoline-7-carboxamide
PubChem CID123863199
Molecular FormulaC23H28F2N2O2
Molecular Weight402.49 g/mol
Exact Mass402.21
IUPAC Name2-(cyclohex-3-en-1-ylmethyl)-N-[2-(1,1-difluoropropoxy)ethyl]-6-methylisoquinoline-7-carboxamide
SMILESCCC(F)(F)OCCNC(=O)c1cc2c(cc1C)=C=CN(CC1CC=CCC1)C=2
InChIInChI=1S/C23H28F2N2O2/c1-3-23(24,25)29-12-10-26-22(28)21-14-20-16-27(11-9-19(20)13-17(21)2)15-18-7-5-4-6-8-18/h4-5,11,13-14,16,18H,3,6-8,10,12,15H2,1-2H3,(H,26,28)
InChIKeyRYCABHZBAZBREZ-UHFFFAOYSA-N
XLogP3.05
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.49
LogP ≤ 53.05
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

1-methyl-7-(2-piperidin-4-ylethyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]-6,7-dihydronaphthalene-2-carboxamide
CID 123290315
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
2-(azetidin-3-ylmethyl)-8-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-3H-isoquinoline-7-carboxamide
CID 123788739
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
(3Z)-3-[[[1-[6-fluoro-4-(trifluoromethyl)cyclohexa-2,4-diene-1-carbonyl]azetidin-3-yl]methyl-methylamino]methylidene]-N-(2-methoxyethyl)-6-methyl-4-methylidenecyclohexa-1,5-diene-1-carboxamide
CID 134188722
(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
(3Z)-N-[2-(1,1-difluoroethoxy)ethyl]-6-methyl-4-methylidene-3-[[methyl(2-methylbutyl)amino]methylidene]cyclohexa-1,5-diene-1-carboxamide
CID 144747832
5-(4,4-difluoropiperidin-3-yl)-3-(morpholin-4-ylmethyl)-1H-pyridin-2-one
CID 163237705
1-(2-ethoxyethyl)-6-oxo-N-[3-(2,2,2-trifluoroethyl)cyclobutyl]pyridine-3-carboxamide
CID 178166260
5-{[1-(4,4,4-trifluorobutanoyl)-4-piperidinyl]methyl}-2(1H)-pyridinone
CID 137334809

Frequently Asked Questions

What is the IUPAC name of 2-(cyclohex-3-en-1-ylmethyl)-N-[2-(1,1-difluoropropoxy)ethyl]-6-methylisoquinoline-7-carboxamide?
The IUPAC name of 2-(cyclohex-3-en-1-ylmethyl)-N-[2-(1,1-difluoropropoxy)ethyl]-6-methylisoquinoline-7-carboxamide (CID 123863199) is 2-(cyclohex-3-en-1-ylmethyl)-N-[2-(1,1-difluoropropoxy)ethyl]-6-methylisoquinoline-7-carboxamide.
What is the SMILES notation for 2-(cyclohex-3-en-1-ylmethyl)-N-[2-(1,1-difluoropropoxy)ethyl]-6-methylisoquinoline-7-carboxamide?
The canonical SMILES for 2-(cyclohex-3-en-1-ylmethyl)-N-[2-(1,1-difluoropropoxy)ethyl]-6-methylisoquinoline-7-carboxamide is CCC(F)(F)OCCNC(=O)c1cc2c(cc1C)=C=CN(CC1CC=CCC1)C=2.
What is the InChIKey of 2-(cyclohex-3-en-1-ylmethyl)-N-[2-(1,1-difluoropropoxy)ethyl]-6-methylisoquinoline-7-carboxamide?
The InChIKey is RYCABHZBAZBREZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F2N2O2/c1-3-23(24,25)29-12-10-26-22(28)21-14-20-16-27(11-9-19(20)13-17(21)2)15-18-7-5-4-6-8-18/h4-5,11,13-14,16,18H,3,6-8,10,12,15H2,1-2H3,(H,26,28).
What are the key properties of 2-(cyclohex-3-en-1-ylmethyl)-N-[2-(1,1-difluoropropoxy)ethyl]-6-methylisoquinoline-7-carboxamide?
2-(cyclohex-3-en-1-ylmethyl)-N-[2-(1,1-difluoropropoxy)ethyl]-6-methylisoquinoline-7-carboxamide has a molecular weight of 402.49 g/mol, XLogP of 3.05, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohex-3-en-1-ylmethyl)-N-[2-(1,1-difluoropropoxy)ethyl]-6-methylisoquinoline-7-carboxamide is sourced from PubChem (CID 123863199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).