1-(1,3-dihydroxypropan-2-ylamino)-4-(3-fluorophenyl)-6-methoxyisoquinoline-3-carbonitrile

C20H18FN3O3 — CID 11440023

IUPAC1-(1,3-dihydroxypropan-2-ylamino)-4-(3-fluorophenyl)-6-methoxyisoquinoline-3-carbonitrile
SMILESCOc1ccc2c(NC(CO)CO)nc(C#N)c(-c3cccc(F)c3)c2c1
InChIInChI=1S/C20H18FN3O3/c1-27-15-5-6-16-17(8-15)19(12-3-2-4-13(21)7-12)18(9-22)24-20(16)23-14(10-25)11-26/h2-8,14,25-26H,10-11H2,1H3,(H,23,24)
InChIKeyNHRSKENUSXUWIT-UHFFFAOYSA-N
MW367.38 g/mol
LogP2.69
Rot. Bonds6

About 1-(1,3-dihydroxypropan-2-ylamino)-4-(3-fluorophenyl)-6-methoxyisoquinoline-3-carbonitrile

1-(1,3-dihydroxypropan-2-ylamino)-4-(3-fluorophenyl)-6-methoxyisoquinoline-3-carbonitrile (PubChem CID 11440023) has the molecular formula C20H18FN3O3 and a molecular weight of 367.38 g/mol. Its IUPAC name is 1-(1,3-dihydroxypropan-2-ylamino)-4-(3-fluorophenyl)-6-methoxyisoquinoline-3-carbonitrile.

Molecular Properties

Compound Name1-(1,3-dihydroxypropan-2-ylamino)-4-(3-fluorophenyl)-6-methoxyisoquinoline-3-carbonitrile
PubChem CID11440023
Molecular FormulaC20H18FN3O3
Molecular Weight367.38 g/mol
Exact Mass367.13
IUPAC Name1-(1,3-dihydroxypropan-2-ylamino)-4-(3-fluorophenyl)-6-methoxyisoquinoline-3-carbonitrile
SMILESCOc1ccc2c(NC(CO)CO)nc(C#N)c(-c3cccc(F)c3)c2c1
InChIInChI=1S/C20H18FN3O3/c1-27-15-5-6-16-17(8-15)19(12-3-2-4-13(21)7-12)18(9-22)24-20(16)23-14(10-25)11-26/h2-8,14,25-26H,10-11H2,1H3,(H,23,24)
InChIKeyNHRSKENUSXUWIT-UHFFFAOYSA-N
XLogP2.69
TPSA98.40 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.38
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1-{[(2S)-2,3-dihydroxypropyl]amino}-6-methoxy-4-phenylisoquinoline-3-carbonitrile
CID 11291017
3-(4-methoxyphenyl)-N-methylisoquinolin-1-amine
CID 22503663
N-ethyl-1-(4-methoxy-3-methylphenyl)isoquinolin-3-amine
CID 172433265
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-ethylisoquinolin-3-amine
CID 172436988
N-[(4-fluorophenyl)methyl]-6,7-dimethoxy-1-methylisoquinolin-3-amine
CID 155808538
2-[(6-Methoxynaphthalen-2-yl)methylamino]quinoline-4-carbonitrile
CID 91643069
N-[[4-(difluoromethoxy)phenyl]methyl]-6,7-dimethoxy-1-methylisoquinolin-3-amine
CID 155813908
1-(3,4-Dihydroxybutylamino)-4-(3-fluorophenyl)-6-methoxyisoquinoline-3-carbonitrile
CID 11153238
1-Amino-4-(3-fluorophenyl)-6-methoxyisoquinoline-3-carbonitrile
CID 11162174
1-(2,3-Dihydroxypropylamino)-4-(3-fluorophenyl)-6-methoxyisoquinoline-3-carbonitrile
CID 11164495
1-[[(3R)-3,4-dihydroxybutyl]amino]-4-(3-fluorophenyl)-6-methoxyisoquinoline-3-carbonitrile
CID 11176480
6-(difluoromethoxy)-1-[[(2R)-2,3-dihydroxypropyl]amino]-4-(3-fluorophenyl)isoquinoline-3-carbonitrile
CID 11177139

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-dihydroxypropan-2-ylamino)-4-(3-fluorophenyl)-6-methoxyisoquinoline-3-carbonitrile?
The IUPAC name of 1-(1,3-dihydroxypropan-2-ylamino)-4-(3-fluorophenyl)-6-methoxyisoquinoline-3-carbonitrile (CID 11440023) is 1-(1,3-dihydroxypropan-2-ylamino)-4-(3-fluorophenyl)-6-methoxyisoquinoline-3-carbonitrile.
What is the SMILES notation for 1-(1,3-dihydroxypropan-2-ylamino)-4-(3-fluorophenyl)-6-methoxyisoquinoline-3-carbonitrile?
The canonical SMILES for 1-(1,3-dihydroxypropan-2-ylamino)-4-(3-fluorophenyl)-6-methoxyisoquinoline-3-carbonitrile is COc1ccc2c(NC(CO)CO)nc(C#N)c(-c3cccc(F)c3)c2c1.
What is the InChIKey of 1-(1,3-dihydroxypropan-2-ylamino)-4-(3-fluorophenyl)-6-methoxyisoquinoline-3-carbonitrile?
The InChIKey is NHRSKENUSXUWIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN3O3/c1-27-15-5-6-16-17(8-15)19(12-3-2-4-13(21)7-12)18(9-22)24-20(16)23-14(10-25)11-26/h2-8,14,25-26H,10-11H2,1H3,(H,23,24).
What are the key properties of 1-(1,3-dihydroxypropan-2-ylamino)-4-(3-fluorophenyl)-6-methoxyisoquinoline-3-carbonitrile?
1-(1,3-dihydroxypropan-2-ylamino)-4-(3-fluorophenyl)-6-methoxyisoquinoline-3-carbonitrile has a molecular weight of 367.38 g/mol, XLogP of 2.69, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-dihydroxypropan-2-ylamino)-4-(3-fluorophenyl)-6-methoxyisoquinoline-3-carbonitrile is sourced from PubChem (CID 11440023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).