N-[4-[[2-(4-fluorophenyl)cyclopropyl]amino]butanoyl]-2-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide

C23H26FN3O3 — CID 155618906

IUPACN-[4-[[2-(4-fluorophenyl)cyclopropyl]amino]butanoyl]-2-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide
SMILESO=C(CCCNC1CC1c1ccc(F)cc1)NC(=O)c1ccc2c(c1)CN(O)CC2
InChIInChI=1S/C23H26FN3O3/c24-19-7-5-16(6-8-19)20-13-21(20)25-10-1-2-22(28)26-23(29)17-4-3-15-9-11-27(30)14-18(15)12-17/h3-8,12,20-21,25,30H,1-2,9-11,13-14H2,(H,26,28,29)
InChIKeyHSSDKRQDPHFEHD-UHFFFAOYSA-N
MW411.48 g/mol
LogP2.76
Rot. Bonds7

About N-[4-[[2-(4-fluorophenyl)cyclopropyl]amino]butanoyl]-2-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide

N-[4-[[2-(4-fluorophenyl)cyclopropyl]amino]butanoyl]-2-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide (PubChem CID 155618906) has the molecular formula C23H26FN3O3 and a molecular weight of 411.48 g/mol. Its IUPAC name is N-[4-[[2-(4-fluorophenyl)cyclopropyl]amino]butanoyl]-2-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide.

Molecular Properties

Compound NameN-[4-[[2-(4-fluorophenyl)cyclopropyl]amino]butanoyl]-2-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide
PubChem CID155618906
Molecular FormulaC23H26FN3O3
Molecular Weight411.48 g/mol
Exact Mass411.20
IUPAC NameN-[4-[[2-(4-fluorophenyl)cyclopropyl]amino]butanoyl]-2-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide
SMILESO=C(CCCNC1CC1c1ccc(F)cc1)NC(=O)c1ccc2c(c1)CN(O)CC2
InChIInChI=1S/C23H26FN3O3/c24-19-7-5-16(6-8-19)20-13-21(20)25-10-1-2-22(28)26-23(29)17-4-3-15-9-11-27(30)14-18(15)12-17/h3-8,12,20-21,25,30H,1-2,9-11,13-14H2,(H,26,28,29)
InChIKeyHSSDKRQDPHFEHD-UHFFFAOYSA-N
XLogP2.76
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[[2-(4-fluorophenyl)cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)pentan-1-one
CID 145139053
2-[2-[2-[[(1S,2R)-2-(4-fluorophenyl)cyclopropyl]amino]acetyl]-3,4-dihydro-1H-isoquinolin-7-yl]-N-hydroxyacetamide
CID 153322706
1-[4-[[7-[[[2-(4-fluorophenyl)cyclopropyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]-2-hydroxyethanone
CID 158545297
N-[(2S)-1-(azetidin-1-yl)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxopentan-2-yl]-4-cyanobenzamide
CID 122460524
4-cyano-N-[(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxo-1-piperazin-1-ylpentan-2-yl]benzamide
CID 145307975
N-[(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-(4-hydroxypiperidin-1-yl)-1-oxopentan-2-yl]-4-(hydroxymethyl)benzamide
CID 155104877
N-[(2S)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-6-[[2-(4-fluorophenyl)cyclopropyl]amino]-1-oxohexan-2-yl]-4-(4-fluorophenyl)benzamide
CID 122488625
4-fluoro-N-[(2S)-6-[[2-(4-fluorophenyl)cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)-1,6-dioxohexan-2-yl]benzamide
CID 170177503
N-[(2S)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-5-[[(1R,2S)-2-(4-methylphenyl)cyclopropyl]amino]-1-oxopentan-2-yl]-4-fluorobenzamide
CID 122494497
4-cyano-N-[(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxo-1-(4-propan-2-ylpiperazin-1-yl)pentan-2-yl]benzamide
CID 122488124
N-[(2S)-6-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)-1-oxohexan-2-yl]-4-pyrimidin-2-ylbenzamide
CID 122460401
4-(1,2-dihydrotriazol-3-yl)-N-[(2S)-5-[[(1S,2R)-2-(4-fluorophenyl)cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]benzamide
CID 129124972

Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-(4-fluorophenyl)cyclopropyl]amino]butanoyl]-2-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide?
The IUPAC name of N-[4-[[2-(4-fluorophenyl)cyclopropyl]amino]butanoyl]-2-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide (CID 155618906) is N-[4-[[2-(4-fluorophenyl)cyclopropyl]amino]butanoyl]-2-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide.
What is the SMILES notation for N-[4-[[2-(4-fluorophenyl)cyclopropyl]amino]butanoyl]-2-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide?
The canonical SMILES for N-[4-[[2-(4-fluorophenyl)cyclopropyl]amino]butanoyl]-2-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide is O=C(CCCNC1CC1c1ccc(F)cc1)NC(=O)c1ccc2c(c1)CN(O)CC2.
What is the InChIKey of N-[4-[[2-(4-fluorophenyl)cyclopropyl]amino]butanoyl]-2-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide?
The InChIKey is HSSDKRQDPHFEHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN3O3/c24-19-7-5-16(6-8-19)20-13-21(20)25-10-1-2-22(28)26-23(29)17-4-3-15-9-11-27(30)14-18(15)12-17/h3-8,12,20-21,25,30H,1-2,9-11,13-14H2,(H,26,28,29).
What are the key properties of N-[4-[[2-(4-fluorophenyl)cyclopropyl]amino]butanoyl]-2-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide?
N-[4-[[2-(4-fluorophenyl)cyclopropyl]amino]butanoyl]-2-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide has a molecular weight of 411.48 g/mol, XLogP of 2.76, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-(4-fluorophenyl)cyclopropyl]amino]butanoyl]-2-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide is sourced from PubChem (CID 155618906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).