2-(azetidin-3-ylmethyl)-8-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-3H-isoquinoline-7-carboxamide

C19H24F3N3O2 — CID 123788739

IUPAC2-(azetidin-3-ylmethyl)-8-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-3H-isoquinoline-7-carboxamide
SMILESCc1c(C(=O)NCCOCC(F)(F)F)ccc2c1=CN(CC1CNC1)CC=2
InChIInChI=1S/C19H24F3N3O2/c1-13-16(18(26)24-5-7-27-12-19(20,21)22)3-2-15-4-6-25(11-17(13)15)10-14-8-23-9-14/h2-4,11,14,23H,5-10,12H2,1H3,(H,24,26)
InChIKeyVBJRZDJQKHHPLE-UHFFFAOYSA-N
MW383.41 g/mol
LogP0.36
Rot. Bonds7

About 2-(azetidin-3-ylmethyl)-8-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-3H-isoquinoline-7-carboxamide

2-(azetidin-3-ylmethyl)-8-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-3H-isoquinoline-7-carboxamide (PubChem CID 123788739) has the molecular formula C19H24F3N3O2 and a molecular weight of 383.41 g/mol. Its IUPAC name is 2-(azetidin-3-ylmethyl)-8-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-3H-isoquinoline-7-carboxamide.

Molecular Properties

Compound Name2-(azetidin-3-ylmethyl)-8-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-3H-isoquinoline-7-carboxamide
PubChem CID123788739
Molecular FormulaC19H24F3N3O2
Molecular Weight383.41 g/mol
Exact Mass383.18
IUPAC Name2-(azetidin-3-ylmethyl)-8-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-3H-isoquinoline-7-carboxamide
SMILESCc1c(C(=O)NCCOCC(F)(F)F)ccc2c1=CN(CC1CNC1)CC=2
InChIInChI=1S/C19H24F3N3O2/c1-13-16(18(26)24-5-7-27-12-19(20,21)22)3-2-15-4-6-25(11-17(13)15)10-14-8-23-9-14/h2-4,11,14,23H,5-10,12H2,1H3,(H,24,26)
InChIKeyVBJRZDJQKHHPLE-UHFFFAOYSA-N
XLogP0.36
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.41
LogP ≤ 50.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(cyclohex-3-en-1-ylmethyl)-N-[2-(1,1-difluoropropoxy)ethyl]-6-methylisoquinoline-7-carboxamide
CID 123863199
(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
azetidin-3-ylmethanamine;(3Z)-3-butylidene-N-[2-(1,1-difluoroethoxy)ethyl]-6-methyl-4-methylidenecyclohexa-1,5-diene-1-carboxamide
CID 144747372
(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
Tert-butyl 3-[[3,9-dimethyl-8-[2-(trifluoromethoxy)ethylcarbamoyl]-3,4-dihydro-2-benzazepin-2-yl]methyl]azetidine-1-carboxylate
CID 145584407
Tert-butyl 3-[[3,9-dimethyl-8-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]-3,4-dihydro-2-benzazepin-2-yl]methyl]azetidine-1-carboxylate
CID 145584488
5-[2-(3-ethoxyazetidin-1-yl)ethyl]-4-(trifluoromethyl)-1H-pyridin-2-one
CID 178111699
1-[3-(2-Methoxyethylamino)propyl]-5-(trifluoromethyl)pyridin-2-one
CID 63279698
(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-(azetidin-3-ylmethyl)-8-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-3H-isoquinoline-7-carboxamide?
The IUPAC name of 2-(azetidin-3-ylmethyl)-8-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-3H-isoquinoline-7-carboxamide (CID 123788739) is 2-(azetidin-3-ylmethyl)-8-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-3H-isoquinoline-7-carboxamide.
What is the SMILES notation for 2-(azetidin-3-ylmethyl)-8-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-3H-isoquinoline-7-carboxamide?
The canonical SMILES for 2-(azetidin-3-ylmethyl)-8-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-3H-isoquinoline-7-carboxamide is Cc1c(C(=O)NCCOCC(F)(F)F)ccc2c1=CN(CC1CNC1)CC=2.
What is the InChIKey of 2-(azetidin-3-ylmethyl)-8-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-3H-isoquinoline-7-carboxamide?
The InChIKey is VBJRZDJQKHHPLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F3N3O2/c1-13-16(18(26)24-5-7-27-12-19(20,21)22)3-2-15-4-6-25(11-17(13)15)10-14-8-23-9-14/h2-4,11,14,23H,5-10,12H2,1H3,(H,24,26).
What are the key properties of 2-(azetidin-3-ylmethyl)-8-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-3H-isoquinoline-7-carboxamide?
2-(azetidin-3-ylmethyl)-8-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-3H-isoquinoline-7-carboxamide has a molecular weight of 383.41 g/mol, XLogP of 0.36, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azetidin-3-ylmethyl)-8-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-3H-isoquinoline-7-carboxamide is sourced from PubChem (CID 123788739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).