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

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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).