3-[2-(1-benzofuran-2-yl)-4-(dimethylamino)-1-(3-fluorophenyl)-2-hydroxybutyl]-2-methoxyquinoline-6-carbonitrile

C31H28FN3O3 — CID 130406757

IUPAC3-[2-(1-benzofuran-2-yl)-4-(dimethylamino)-1-(3-fluorophenyl)-2-hydroxybutyl]-2-methoxyquinoline-6-carbonitrile
SMILESCOc1nc2ccc(C#N)cc2cc1C(c1cccc(F)c1)C(O)(CCN(C)C)c1cc2ccccc2o1
InChIInChI=1S/C31H28FN3O3/c1-35(2)14-13-31(36,28-18-21-7-4-5-10-27(21)38-28)29(22-8-6-9-24(32)16-22)25-17-23-15-20(19-33)11-12-26(23)34-30(25)37-3/h4-12,15-18,29,36H,13-14H2,1-3H3
InChIKeyGAWQVQBUGWQKLT-UHFFFAOYSA-N
MW509.58 g/mol
LogP5.97
Rot. Bonds8

About 3-[2-(1-benzofuran-2-yl)-4-(dimethylamino)-1-(3-fluorophenyl)-2-hydroxybutyl]-2-methoxyquinoline-6-carbonitrile

3-[2-(1-benzofuran-2-yl)-4-(dimethylamino)-1-(3-fluorophenyl)-2-hydroxybutyl]-2-methoxyquinoline-6-carbonitrile (PubChem CID 130406757) has the molecular formula C31H28FN3O3 and a molecular weight of 509.58 g/mol. Its IUPAC name is 3-[2-(1-benzofuran-2-yl)-4-(dimethylamino)-1-(3-fluorophenyl)-2-hydroxybutyl]-2-methoxyquinoline-6-carbonitrile.

Molecular Properties

Compound Name3-[2-(1-benzofuran-2-yl)-4-(dimethylamino)-1-(3-fluorophenyl)-2-hydroxybutyl]-2-methoxyquinoline-6-carbonitrile
PubChem CID130406757
Molecular FormulaC31H28FN3O3
Molecular Weight509.58 g/mol
Exact Mass509.21
IUPAC Name3-[2-(1-benzofuran-2-yl)-4-(dimethylamino)-1-(3-fluorophenyl)-2-hydroxybutyl]-2-methoxyquinoline-6-carbonitrile
SMILESCOc1nc2ccc(C#N)cc2cc1C(c1cccc(F)c1)C(O)(CCN(C)C)c1cc2ccccc2o1
InChIInChI=1S/C31H28FN3O3/c1-35(2)14-13-31(36,28-18-21-7-4-5-10-27(21)38-28)29(22-8-6-9-24(32)16-22)25-17-23-15-20(19-33)11-12-26(23)34-30(25)37-3/h4-12,15-18,29,36H,13-14H2,1-3H3
InChIKeyGAWQVQBUGWQKLT-UHFFFAOYSA-N
XLogP5.97
TPSA82.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.58
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(1-benzofuran-2-yl)-4-(dimethylamino)-1-(3-fluorophenyl)-2-hydroxybutyl]-2-methoxyquinoline-6-carbonitrile?
The IUPAC name of 3-[2-(1-benzofuran-2-yl)-4-(dimethylamino)-1-(3-fluorophenyl)-2-hydroxybutyl]-2-methoxyquinoline-6-carbonitrile (CID 130406757) is 3-[2-(1-benzofuran-2-yl)-4-(dimethylamino)-1-(3-fluorophenyl)-2-hydroxybutyl]-2-methoxyquinoline-6-carbonitrile.
What is the SMILES notation for 3-[2-(1-benzofuran-2-yl)-4-(dimethylamino)-1-(3-fluorophenyl)-2-hydroxybutyl]-2-methoxyquinoline-6-carbonitrile?
The canonical SMILES for 3-[2-(1-benzofuran-2-yl)-4-(dimethylamino)-1-(3-fluorophenyl)-2-hydroxybutyl]-2-methoxyquinoline-6-carbonitrile is COc1nc2ccc(C#N)cc2cc1C(c1cccc(F)c1)C(O)(CCN(C)C)c1cc2ccccc2o1.
What is the InChIKey of 3-[2-(1-benzofuran-2-yl)-4-(dimethylamino)-1-(3-fluorophenyl)-2-hydroxybutyl]-2-methoxyquinoline-6-carbonitrile?
The InChIKey is GAWQVQBUGWQKLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28FN3O3/c1-35(2)14-13-31(36,28-18-21-7-4-5-10-27(21)38-28)29(22-8-6-9-24(32)16-22)25-17-23-15-20(19-33)11-12-26(23)34-30(25)37-3/h4-12,15-18,29,36H,13-14H2,1-3H3.
What are the key properties of 3-[2-(1-benzofuran-2-yl)-4-(dimethylamino)-1-(3-fluorophenyl)-2-hydroxybutyl]-2-methoxyquinoline-6-carbonitrile?
3-[2-(1-benzofuran-2-yl)-4-(dimethylamino)-1-(3-fluorophenyl)-2-hydroxybutyl]-2-methoxyquinoline-6-carbonitrile has a molecular weight of 509.58 g/mol, XLogP of 5.97, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1-benzofuran-2-yl)-4-(dimethylamino)-1-(3-fluorophenyl)-2-hydroxybutyl]-2-methoxyquinoline-6-carbonitrile is sourced from PubChem (CID 130406757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).