1-[[(3R)-3,4-dihydroxybutyl]amino]-4-(3-fluorophenyl)-6-methoxyisoquinoline-3-carbonitrile

C21H20FN3O3 — CID 11176480

IUPAC1-[[(3R)-3,4-dihydroxybutyl]amino]-4-(3-fluorophenyl)-6-methoxyisoquinoline-3-carbonitrile
SMILESCOc1ccc2c(NCC[C@@H](O)CO)nc(C#N)c(-c3cccc(F)c3)c2c1
InChIInChI=1S/C21H20FN3O3/c1-28-16-5-6-17-18(10-16)20(13-3-2-4-14(22)9-13)19(11-23)25-21(17)24-8-7-15(27)12-26/h2-6,9-10,15,26-27H,7-8,12H2,1H3,(H,24,25)/t15-/m1/s1
InChIKeyLTJDCFYHOCEGPP-OAHLLOKOSA-N
MW381.41 g/mol
LogP3.08
Rot. Bonds7

About 1-[[(3R)-3,4-dihydroxybutyl]amino]-4-(3-fluorophenyl)-6-methoxyisoquinoline-3-carbonitrile

1-[[(3R)-3,4-dihydroxybutyl]amino]-4-(3-fluorophenyl)-6-methoxyisoquinoline-3-carbonitrile (PubChem CID 11176480) has the molecular formula C21H20FN3O3 and a molecular weight of 381.41 g/mol. Its IUPAC name is 1-[[(3R)-3,4-dihydroxybutyl]amino]-4-(3-fluorophenyl)-6-methoxyisoquinoline-3-carbonitrile.

Molecular Properties

Compound Name1-[[(3R)-3,4-dihydroxybutyl]amino]-4-(3-fluorophenyl)-6-methoxyisoquinoline-3-carbonitrile
PubChem CID11176480
Molecular FormulaC21H20FN3O3
Molecular Weight381.41 g/mol
Exact Mass381.15
IUPAC Name1-[[(3R)-3,4-dihydroxybutyl]amino]-4-(3-fluorophenyl)-6-methoxyisoquinoline-3-carbonitrile
SMILESCOc1ccc2c(NCC[C@@H](O)CO)nc(C#N)c(-c3cccc(F)c3)c2c1
InChIInChI=1S/C21H20FN3O3/c1-28-16-5-6-17-18(10-16)20(13-3-2-4-14(22)9-13)19(11-23)25-21(17)24-8-7-15(27)12-26/h2-6,9-10,15,26-27H,7-8,12H2,1H3,(H,24,25)/t15-/m1/s1
InChIKeyLTJDCFYHOCEGPP-OAHLLOKOSA-N
XLogP3.08
TPSA98.40 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.41
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-[[(3R)-3,4-dihydroxybutyl]amino]-4-(3-fluorophenyl)-6-methoxyisoquinoline-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[[(3R)-3,4-dihydroxybutyl]amino]-4-(3-fluorophenyl)-6-methoxyisoquinoline-3-carbonitrile?
The IUPAC name of 1-[[(3R)-3,4-dihydroxybutyl]amino]-4-(3-fluorophenyl)-6-methoxyisoquinoline-3-carbonitrile (CID 11176480) is 1-[[(3R)-3,4-dihydroxybutyl]amino]-4-(3-fluorophenyl)-6-methoxyisoquinoline-3-carbonitrile.
What is the SMILES notation for 1-[[(3R)-3,4-dihydroxybutyl]amino]-4-(3-fluorophenyl)-6-methoxyisoquinoline-3-carbonitrile?
The canonical SMILES for 1-[[(3R)-3,4-dihydroxybutyl]amino]-4-(3-fluorophenyl)-6-methoxyisoquinoline-3-carbonitrile is COc1ccc2c(NCC[C@@H](O)CO)nc(C#N)c(-c3cccc(F)c3)c2c1.
What is the InChIKey of 1-[[(3R)-3,4-dihydroxybutyl]amino]-4-(3-fluorophenyl)-6-methoxyisoquinoline-3-carbonitrile?
The InChIKey is LTJDCFYHOCEGPP-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H20FN3O3/c1-28-16-5-6-17-18(10-16)20(13-3-2-4-14(22)9-13)19(11-23)25-21(17)24-8-7-15(27)12-26/h2-6,9-10,15,26-27H,7-8,12H2,1H3,(H,24,25)/t15-/m1/s1.
What are the key properties of 1-[[(3R)-3,4-dihydroxybutyl]amino]-4-(3-fluorophenyl)-6-methoxyisoquinoline-3-carbonitrile?
1-[[(3R)-3,4-dihydroxybutyl]amino]-4-(3-fluorophenyl)-6-methoxyisoquinoline-3-carbonitrile has a molecular weight of 381.41 g/mol, XLogP of 3.08, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3R)-3,4-dihydroxybutyl]amino]-4-(3-fluorophenyl)-6-methoxyisoquinoline-3-carbonitrile is sourced from PubChem (CID 11176480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).