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

C24H26FN3O2 — CID 145043100

IUPAC2-cyano-N-[[4-[[6-(cyclopropylmethoxy)-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]methyl]acetamide
SMILESN#CCC(=O)NCc1ccc(CN2Cc3ccc(OCC4CC4)cc3C(F)C2)cc1
InChIInChI=1S/C24H26FN3O2/c25-23-15-28(13-18-3-1-17(2-4-18)12-27-24(29)9-10-26)14-20-7-8-21(11-22(20)23)30-16-19-5-6-19/h1-4,7-8,11,19,23H,5-6,9,12-16H2,(H,27,29)
InChIKeyQQMNMWULDNCBMR-UHFFFAOYSA-N
MW407.49 g/mol
LogP4.03
Rot. Bonds8

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

2-cyano-N-[[4-[[6-(cyclopropylmethoxy)-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]methyl]acetamide (PubChem CID 145043100) has the molecular formula C24H26FN3O2 and a molecular weight of 407.49 g/mol. Its IUPAC name is 2-cyano-N-[[4-[[6-(cyclopropylmethoxy)-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-cyano-N-[[4-[[6-(cyclopropylmethoxy)-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]methyl]acetamide
PubChem CID145043100
Molecular FormulaC24H26FN3O2
Molecular Weight407.49 g/mol
Exact Mass407.20
IUPAC Name2-cyano-N-[[4-[[6-(cyclopropylmethoxy)-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]methyl]acetamide
SMILESN#CCC(=O)NCc1ccc(CN2Cc3ccc(OCC4CC4)cc3C(F)C2)cc1
InChIInChI=1S/C24H26FN3O2/c25-23-15-28(13-18-3-1-17(2-4-18)12-27-24(29)9-10-26)14-20-7-8-21(11-22(20)23)30-16-19-5-6-19/h1-4,7-8,11,19,23H,5-6,9,12-16H2,(H,27,29)
InChIKeyQQMNMWULDNCBMR-UHFFFAOYSA-N
XLogP4.03
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.49
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

N-[[4-[[6-(cyclopropylmethoxy)-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]methyl]-2-hydroxypropanamide
CID 145043136
N-[[4-[[6-(cyclopropylmethoxy)-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]methyl]-1H-imidazole-2-carboxamide
CID 166719066
N-[[4-[[6-[(2,2-difluorocyclopropyl)methoxy]-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]methyl]propanamide
CID 166719090
(2S)-N-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-2-hydroxypropanamide
CID 118940402
1-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-3-ethylurea
CID 118940147
N-[[4-[[6-[(2,2-difluorocyclopropyl)methoxy]-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]methyl]acetamide
CID 145043157
N-[[4-[[6-(cyclopropylmethoxy)-4-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]methyl]cyclobutanecarboxamide
CID 145042958
1-[4-[[(4S)-6-(cyclopropylmethoxy)-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethanamine;hydrochloride
CID 118939122
tert-butyl N-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]carbamate
CID 118939083
N-[[4-[[6-[(2,2-difluorocyclopropyl)methoxy]-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]methyl]prop-1-en-2-amine
CID 145042905
N-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-5-oxopyrrolidine-2-carboxamide
CID 121336074
N-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-3-oxocyclopentane-1-carboxamide
CID 159425196

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-[[4-[[6-(cyclopropylmethoxy)-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]methyl]acetamide?
The IUPAC name of 2-cyano-N-[[4-[[6-(cyclopropylmethoxy)-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]methyl]acetamide (CID 145043100) is 2-cyano-N-[[4-[[6-(cyclopropylmethoxy)-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]methyl]acetamide.
What is the SMILES notation for 2-cyano-N-[[4-[[6-(cyclopropylmethoxy)-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]methyl]acetamide?
The canonical SMILES for 2-cyano-N-[[4-[[6-(cyclopropylmethoxy)-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]methyl]acetamide is N#CCC(=O)NCc1ccc(CN2Cc3ccc(OCC4CC4)cc3C(F)C2)cc1.
What is the InChIKey of 2-cyano-N-[[4-[[6-(cyclopropylmethoxy)-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]methyl]acetamide?
The InChIKey is QQMNMWULDNCBMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN3O2/c25-23-15-28(13-18-3-1-17(2-4-18)12-27-24(29)9-10-26)14-20-7-8-21(11-22(20)23)30-16-19-5-6-19/h1-4,7-8,11,19,23H,5-6,9,12-16H2,(H,27,29).
What are the key properties of 2-cyano-N-[[4-[[6-(cyclopropylmethoxy)-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]methyl]acetamide?
2-cyano-N-[[4-[[6-(cyclopropylmethoxy)-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]methyl]acetamide has a molecular weight of 407.49 g/mol, XLogP of 4.03, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-[[4-[[6-(cyclopropylmethoxy)-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]methyl]acetamide is sourced from PubChem (CID 145043100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).