4-(3-fluorophenyl)-6-methoxy-2-[2-[2-methoxyethyl(methyl)amino]ethyl]-1-oxoisoquinoline-3-carbonitrile

C23H24FN3O3 — CID 11165745

IUPAC4-(3-fluorophenyl)-6-methoxy-2-[2-[2-methoxyethyl(methyl)amino]ethyl]-1-oxoisoquinoline-3-carbonitrile
SMILESCOCCN(C)CCn1c(C#N)c(-c2cccc(F)c2)c2cc(OC)ccc2c1=O
InChIInChI=1S/C23H24FN3O3/c1-26(11-12-29-2)9-10-27-21(15-25)22(16-5-4-6-17(24)13-16)20-14-18(30-3)7-8-19(20)23(27)28/h4-8,13-14H,9-12H2,1-3H3
InChIKeyWKPNRUNTHWRFNV-UHFFFAOYSA-N
MW409.46 g/mol
LogP3.27
Rot. Bonds8

About 4-(3-fluorophenyl)-6-methoxy-2-[2-[2-methoxyethyl(methyl)amino]ethyl]-1-oxoisoquinoline-3-carbonitrile

4-(3-fluorophenyl)-6-methoxy-2-[2-[2-methoxyethyl(methyl)amino]ethyl]-1-oxoisoquinoline-3-carbonitrile (PubChem CID 11165745) has the molecular formula C23H24FN3O3 and a molecular weight of 409.46 g/mol. Its IUPAC name is 4-(3-fluorophenyl)-6-methoxy-2-[2-[2-methoxyethyl(methyl)amino]ethyl]-1-oxoisoquinoline-3-carbonitrile.

Molecular Properties

Compound Name4-(3-fluorophenyl)-6-methoxy-2-[2-[2-methoxyethyl(methyl)amino]ethyl]-1-oxoisoquinoline-3-carbonitrile
PubChem CID11165745
Molecular FormulaC23H24FN3O3
Molecular Weight409.46 g/mol
Exact Mass409.18
IUPAC Name4-(3-fluorophenyl)-6-methoxy-2-[2-[2-methoxyethyl(methyl)amino]ethyl]-1-oxoisoquinoline-3-carbonitrile
SMILESCOCCN(C)CCn1c(C#N)c(-c2cccc(F)c2)c2cc(OC)ccc2c1=O
InChIInChI=1S/C23H24FN3O3/c1-26(11-12-29-2)9-10-27-21(15-25)22(16-5-4-6-17(24)13-16)20-14-18(30-3)7-8-19(20)23(27)28/h4-8,13-14H,9-12H2,1-3H3
InChIKeyWKPNRUNTHWRFNV-UHFFFAOYSA-N
XLogP3.27
TPSA67.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.46
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(3-fluorophenyl)-6-methoxy-2-[2-[2-methoxyethyl(methyl)amino]ethyl]-1-oxoisoquinoline-3-carbonitrile?
The IUPAC name of 4-(3-fluorophenyl)-6-methoxy-2-[2-[2-methoxyethyl(methyl)amino]ethyl]-1-oxoisoquinoline-3-carbonitrile (CID 11165745) is 4-(3-fluorophenyl)-6-methoxy-2-[2-[2-methoxyethyl(methyl)amino]ethyl]-1-oxoisoquinoline-3-carbonitrile.
What is the SMILES notation for 4-(3-fluorophenyl)-6-methoxy-2-[2-[2-methoxyethyl(methyl)amino]ethyl]-1-oxoisoquinoline-3-carbonitrile?
The canonical SMILES for 4-(3-fluorophenyl)-6-methoxy-2-[2-[2-methoxyethyl(methyl)amino]ethyl]-1-oxoisoquinoline-3-carbonitrile is COCCN(C)CCn1c(C#N)c(-c2cccc(F)c2)c2cc(OC)ccc2c1=O.
What is the InChIKey of 4-(3-fluorophenyl)-6-methoxy-2-[2-[2-methoxyethyl(methyl)amino]ethyl]-1-oxoisoquinoline-3-carbonitrile?
The InChIKey is WKPNRUNTHWRFNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN3O3/c1-26(11-12-29-2)9-10-27-21(15-25)22(16-5-4-6-17(24)13-16)20-14-18(30-3)7-8-19(20)23(27)28/h4-8,13-14H,9-12H2,1-3H3.
What are the key properties of 4-(3-fluorophenyl)-6-methoxy-2-[2-[2-methoxyethyl(methyl)amino]ethyl]-1-oxoisoquinoline-3-carbonitrile?
4-(3-fluorophenyl)-6-methoxy-2-[2-[2-methoxyethyl(methyl)amino]ethyl]-1-oxoisoquinoline-3-carbonitrile has a molecular weight of 409.46 g/mol, XLogP of 3.27, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-fluorophenyl)-6-methoxy-2-[2-[2-methoxyethyl(methyl)amino]ethyl]-1-oxoisoquinoline-3-carbonitrile is sourced from PubChem (CID 11165745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).