N-cyclohexyl-3-(4-fluorophenyl)-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide

C25H29FN2O3 — CID 4076688

IUPACN-cyclohexyl-3-(4-fluorophenyl)-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
SMILESCOCCN1C(=O)c2ccccc2C(C(=O)NC2CCCCC2)C1c1ccc(F)cc1
InChIInChI=1S/C25H29FN2O3/c1-31-16-15-28-23(17-11-13-18(26)14-12-17)22(20-9-5-6-10-21(20)25(28)30)24(29)27-19-7-3-2-4-8-19/h5-6,9-14,19,22-23H,2-4,7-8,15-16H2,1H3,(H,27,29)
InChIKeySVJSTAASUUSHAL-UHFFFAOYSA-N
MW424.52 g/mol
LogP4.20
Rot. Bonds6

About N-cyclohexyl-3-(4-fluorophenyl)-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide

N-cyclohexyl-3-(4-fluorophenyl)-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 4076688) has the molecular formula C25H29FN2O3 and a molecular weight of 424.52 g/mol. Its IUPAC name is N-cyclohexyl-3-(4-fluorophenyl)-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound NameN-cyclohexyl-3-(4-fluorophenyl)-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID4076688
Molecular FormulaC25H29FN2O3
Molecular Weight424.52 g/mol
Exact Mass424.22
IUPAC NameN-cyclohexyl-3-(4-fluorophenyl)-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
SMILESCOCCN1C(=O)c2ccccc2C(C(=O)NC2CCCCC2)C1c1ccc(F)cc1
InChIInChI=1S/C25H29FN2O3/c1-31-16-15-28-23(17-11-13-18(26)14-12-17)22(20-9-5-6-10-21(20)25(28)30)24(29)27-19-7-3-2-4-8-19/h5-6,9-14,19,22-23H,2-4,7-8,15-16H2,1H3,(H,27,29)
InChIKeySVJSTAASUUSHAL-UHFFFAOYSA-N
XLogP4.20
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.52
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-3-(4-fluorophenyl)-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of N-cyclohexyl-3-(4-fluorophenyl)-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (CID 4076688) is N-cyclohexyl-3-(4-fluorophenyl)-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for N-cyclohexyl-3-(4-fluorophenyl)-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for N-cyclohexyl-3-(4-fluorophenyl)-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is COCCN1C(=O)c2ccccc2C(C(=O)NC2CCCCC2)C1c1ccc(F)cc1.
What is the InChIKey of N-cyclohexyl-3-(4-fluorophenyl)-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is SVJSTAASUUSHAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN2O3/c1-31-16-15-28-23(17-11-13-18(26)14-12-17)22(20-9-5-6-10-21(20)25(28)30)24(29)27-19-7-3-2-4-8-19/h5-6,9-14,19,22-23H,2-4,7-8,15-16H2,1H3,(H,27,29).
What are the key properties of N-cyclohexyl-3-(4-fluorophenyl)-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
N-cyclohexyl-3-(4-fluorophenyl)-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 424.52 g/mol, XLogP of 4.20, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-3-(4-fluorophenyl)-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 4076688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).