N-[[4-[[6-[(2,2-difluorocyclopropyl)methoxy]-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]methyl]acetamide

C23H25F3N2O2 — CID 145043157

IUPACN-[[4-[[6-[(2,2-difluorocyclopropyl)methoxy]-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]methyl]acetamide
SMILESCC(=O)NCc1ccc(CN2Cc3ccc(OCC4CC4(F)F)cc3C(F)C2)cc1
InChIInChI=1S/C23H25F3N2O2/c1-15(29)27-10-16-2-4-17(5-3-16)11-28-12-18-6-7-20(8-21(18)22(24)13-28)30-14-19-9-23(19,25)26/h2-8,19,22H,9-14H2,1H3,(H,27,29)
InChIKeyKTFSVWKKLCUWPK-UHFFFAOYSA-N
MW418.46 g/mol
LogP4.38
Rot. Bonds7

About N-[[4-[[6-[(2,2-difluorocyclopropyl)methoxy]-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]methyl]acetamide

N-[[4-[[6-[(2,2-difluorocyclopropyl)methoxy]-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]methyl]acetamide (PubChem CID 145043157) has the molecular formula C23H25F3N2O2 and a molecular weight of 418.46 g/mol. Its IUPAC name is N-[[4-[[6-[(2,2-difluorocyclopropyl)methoxy]-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]methyl]acetamide.

Molecular Properties

Compound NameN-[[4-[[6-[(2,2-difluorocyclopropyl)methoxy]-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]methyl]acetamide
PubChem CID145043157
Molecular FormulaC23H25F3N2O2
Molecular Weight418.46 g/mol
Exact Mass418.19
IUPAC NameN-[[4-[[6-[(2,2-difluorocyclopropyl)methoxy]-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]methyl]acetamide
SMILESCC(=O)NCc1ccc(CN2Cc3ccc(OCC4CC4(F)F)cc3C(F)C2)cc1
InChIInChI=1S/C23H25F3N2O2/c1-15(29)27-10-16-2-4-17(5-3-16)11-28-12-18-6-7-20(8-21(18)22(24)13-28)30-14-19-9-23(19,25)26/h2-8,19,22H,9-14H2,1H3,(H,27,29)
InChIKeyKTFSVWKKLCUWPK-UHFFFAOYSA-N
XLogP4.38
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.46
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[[4-[[6-[(2,2-difluorocyclopropyl)methoxy]-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]methyl]acetamide with MolForge

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Related Compounds

inhibitor 23 [PMID: 29614224]
CID 133081968
N-ethyl-3-(4-(4-methoxyphenyl)-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-yloxy)propan-1-amine
CID 44430359
4-(4-(Difluoromethoxy)phenyl)-7-(3-(4-fluoropiperidin-1-yl)propoxy)-2-methyl-1,2,3,4-tetrahydroisoquinoline
CID 11690910
[2-[4-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]butyl]-3,4-dihydro-1H-isoquinolin-7-yl] trifluoromethanesulfonate
CID 17866237
[2-[4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]butyl]-3,4-dihydro-1H-isoquinolin-7-yl] trifluoromethanesulfonate
CID 17866249
2-acetyl-N-[2-[di(propan-2-yl)amino]ethyl]-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 44391028
6-[3-(Piperidin-1-yl)propoxy]-1,2,3,4-tetrahydroisoquinoline
CID 44412779
7-(3-(3,3-Difluoroazetidin-1-yl)propoxy)-4-(4-methoxyphenyl)-2-methyl-1,2,3,4-tetrahydroisoquinoline
CID 44430356
7-(3-(3,3-Difluoropyrrolidin-1-yl)propoxy)-4-(4-methoxyphenyl)-2-methyl-1,2,3,4-tetrahydroisoquinoline
CID 44430358
N-(3-(4-(4-methoxyphenyl)-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-yloxy)propyl)cyclopropanamine
CID 44430363
(2S)-N-cyclopropyl-4-(4-methylphenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide
CID 71581583
N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
CID 119313998

Frequently Asked Questions

What is the IUPAC name of N-[[4-[[6-[(2,2-difluorocyclopropyl)methoxy]-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]methyl]acetamide?
The IUPAC name of N-[[4-[[6-[(2,2-difluorocyclopropyl)methoxy]-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]methyl]acetamide (CID 145043157) is N-[[4-[[6-[(2,2-difluorocyclopropyl)methoxy]-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]methyl]acetamide.
What is the SMILES notation for N-[[4-[[6-[(2,2-difluorocyclopropyl)methoxy]-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]methyl]acetamide?
The canonical SMILES for N-[[4-[[6-[(2,2-difluorocyclopropyl)methoxy]-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]methyl]acetamide is CC(=O)NCc1ccc(CN2Cc3ccc(OCC4CC4(F)F)cc3C(F)C2)cc1.
What is the InChIKey of N-[[4-[[6-[(2,2-difluorocyclopropyl)methoxy]-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]methyl]acetamide?
The InChIKey is KTFSVWKKLCUWPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N2O2/c1-15(29)27-10-16-2-4-17(5-3-16)11-28-12-18-6-7-20(8-21(18)22(24)13-28)30-14-19-9-23(19,25)26/h2-8,19,22H,9-14H2,1H3,(H,27,29).
What are the key properties of N-[[4-[[6-[(2,2-difluorocyclopropyl)methoxy]-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]methyl]acetamide?
N-[[4-[[6-[(2,2-difluorocyclopropyl)methoxy]-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]methyl]acetamide has a molecular weight of 418.46 g/mol, XLogP of 4.38, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[[6-[(2,2-difluorocyclopropyl)methoxy]-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]methyl]acetamide is sourced from PubChem (CID 145043157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).