6-(difluoromethoxy)-1-[[(2R)-2,3-dihydroxypropyl]amino]-4-(3-fluorophenyl)isoquinoline-3-carbonitrile

C20H16F3N3O3 — CID 11177139

IUPAC6-(difluoromethoxy)-1-[[(2R)-2,3-dihydroxypropyl]amino]-4-(3-fluorophenyl)isoquinoline-3-carbonitrile
SMILESN#Cc1nc(NC[C@@H](O)CO)c2ccc(OC(F)F)cc2c1-c1cccc(F)c1
InChIInChI=1S/C20H16F3N3O3/c21-12-3-1-2-11(6-12)18-16-7-14(29-20(22)23)4-5-15(16)19(26-17(18)8-24)25-9-13(28)10-27/h1-7,13,20,27-28H,9-10H2,(H,25,26)/t13-/m1/s1
InChIKeyVJHGLGNMFGQCIS-CYBMUJFWSA-N
MW403.36 g/mol
LogP3.28
Rot. Bonds7

About 6-(difluoromethoxy)-1-[[(2R)-2,3-dihydroxypropyl]amino]-4-(3-fluorophenyl)isoquinoline-3-carbonitrile

6-(difluoromethoxy)-1-[[(2R)-2,3-dihydroxypropyl]amino]-4-(3-fluorophenyl)isoquinoline-3-carbonitrile (PubChem CID 11177139) has the molecular formula C20H16F3N3O3 and a molecular weight of 403.36 g/mol. Its IUPAC name is 6-(difluoromethoxy)-1-[[(2R)-2,3-dihydroxypropyl]amino]-4-(3-fluorophenyl)isoquinoline-3-carbonitrile.

Molecular Properties

Compound Name6-(difluoromethoxy)-1-[[(2R)-2,3-dihydroxypropyl]amino]-4-(3-fluorophenyl)isoquinoline-3-carbonitrile
PubChem CID11177139
Molecular FormulaC20H16F3N3O3
Molecular Weight403.36 g/mol
Exact Mass403.11
IUPAC Name6-(difluoromethoxy)-1-[[(2R)-2,3-dihydroxypropyl]amino]-4-(3-fluorophenyl)isoquinoline-3-carbonitrile
SMILESN#Cc1nc(NC[C@@H](O)CO)c2ccc(OC(F)F)cc2c1-c1cccc(F)c1
InChIInChI=1S/C20H16F3N3O3/c21-12-3-1-2-11(6-12)18-16-7-14(29-20(22)23)4-5-15(16)19(26-17(18)8-24)25-9-13(28)10-27/h1-7,13,20,27-28H,9-10H2,(H,25,26)/t13-/m1/s1
InChIKeyVJHGLGNMFGQCIS-CYBMUJFWSA-N
XLogP3.28
TPSA98.40 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.36
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(difluoromethoxy)-1-[[(2R)-2,3-dihydroxypropyl]amino]-4-(3-fluorophenyl)isoquinoline-3-carbonitrile?
The IUPAC name of 6-(difluoromethoxy)-1-[[(2R)-2,3-dihydroxypropyl]amino]-4-(3-fluorophenyl)isoquinoline-3-carbonitrile (CID 11177139) is 6-(difluoromethoxy)-1-[[(2R)-2,3-dihydroxypropyl]amino]-4-(3-fluorophenyl)isoquinoline-3-carbonitrile.
What is the SMILES notation for 6-(difluoromethoxy)-1-[[(2R)-2,3-dihydroxypropyl]amino]-4-(3-fluorophenyl)isoquinoline-3-carbonitrile?
The canonical SMILES for 6-(difluoromethoxy)-1-[[(2R)-2,3-dihydroxypropyl]amino]-4-(3-fluorophenyl)isoquinoline-3-carbonitrile is N#Cc1nc(NC[C@@H](O)CO)c2ccc(OC(F)F)cc2c1-c1cccc(F)c1.
What is the InChIKey of 6-(difluoromethoxy)-1-[[(2R)-2,3-dihydroxypropyl]amino]-4-(3-fluorophenyl)isoquinoline-3-carbonitrile?
The InChIKey is VJHGLGNMFGQCIS-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H16F3N3O3/c21-12-3-1-2-11(6-12)18-16-7-14(29-20(22)23)4-5-15(16)19(26-17(18)8-24)25-9-13(28)10-27/h1-7,13,20,27-28H,9-10H2,(H,25,26)/t13-/m1/s1.
What are the key properties of 6-(difluoromethoxy)-1-[[(2R)-2,3-dihydroxypropyl]amino]-4-(3-fluorophenyl)isoquinoline-3-carbonitrile?
6-(difluoromethoxy)-1-[[(2R)-2,3-dihydroxypropyl]amino]-4-(3-fluorophenyl)isoquinoline-3-carbonitrile has a molecular weight of 403.36 g/mol, XLogP of 3.28, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(difluoromethoxy)-1-[[(2R)-2,3-dihydroxypropyl]amino]-4-(3-fluorophenyl)isoquinoline-3-carbonitrile is sourced from PubChem (CID 11177139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).