6-chloro-N-[(4-fluorocyclohexyl)methyl]-1-oxo-2-propan-2-ylisoquinoline-5-carboxamide

C20H24ClFN2O2 — CID 145475288

IUPAC6-chloro-N-[(4-fluorocyclohexyl)methyl]-1-oxo-2-propan-2-ylisoquinoline-5-carboxamide
SMILESCC(C)n1ccc2c(C(=O)NCC3CCC(F)CC3)c(Cl)ccc2c1=O
InChIInChI=1S/C20H24ClFN2O2/c1-12(2)24-10-9-15-16(20(24)26)7-8-17(21)18(15)19(25)23-11-13-3-5-14(22)6-4-13/h7-10,12-14H,3-6,11H2,1-2H3,(H,23,25)
InChIKeyDXLYIRPKWKEQLG-UHFFFAOYSA-N
MW378.88 g/mol
LogP4.49
Rot. Bonds4

About 6-chloro-N-[(4-fluorocyclohexyl)methyl]-1-oxo-2-propan-2-ylisoquinoline-5-carboxamide

6-chloro-N-[(4-fluorocyclohexyl)methyl]-1-oxo-2-propan-2-ylisoquinoline-5-carboxamide (PubChem CID 145475288) has the molecular formula C20H24ClFN2O2 and a molecular weight of 378.88 g/mol. Its IUPAC name is 6-chloro-N-[(4-fluorocyclohexyl)methyl]-1-oxo-2-propan-2-ylisoquinoline-5-carboxamide.

Molecular Properties

Compound Name6-chloro-N-[(4-fluorocyclohexyl)methyl]-1-oxo-2-propan-2-ylisoquinoline-5-carboxamide
PubChem CID145475288
Molecular FormulaC20H24ClFN2O2
Molecular Weight378.88 g/mol
Exact Mass378.15
IUPAC Name6-chloro-N-[(4-fluorocyclohexyl)methyl]-1-oxo-2-propan-2-ylisoquinoline-5-carboxamide
SMILESCC(C)n1ccc2c(C(=O)NCC3CCC(F)CC3)c(Cl)ccc2c1=O
InChIInChI=1S/C20H24ClFN2O2/c1-12(2)24-10-9-15-16(20(24)26)7-8-17(21)18(15)19(25)23-11-13-3-5-14(22)6-4-13/h7-10,12-14H,3-6,11H2,1-2H3,(H,23,25)
InChIKeyDXLYIRPKWKEQLG-UHFFFAOYSA-N
XLogP4.49
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.88
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[(4-fluorocyclohexyl)methyl]-1-oxo-2-propan-2-ylisoquinoline-5-carboxamide?
The IUPAC name of 6-chloro-N-[(4-fluorocyclohexyl)methyl]-1-oxo-2-propan-2-ylisoquinoline-5-carboxamide (CID 145475288) is 6-chloro-N-[(4-fluorocyclohexyl)methyl]-1-oxo-2-propan-2-ylisoquinoline-5-carboxamide.
What is the SMILES notation for 6-chloro-N-[(4-fluorocyclohexyl)methyl]-1-oxo-2-propan-2-ylisoquinoline-5-carboxamide?
The canonical SMILES for 6-chloro-N-[(4-fluorocyclohexyl)methyl]-1-oxo-2-propan-2-ylisoquinoline-5-carboxamide is CC(C)n1ccc2c(C(=O)NCC3CCC(F)CC3)c(Cl)ccc2c1=O.
What is the InChIKey of 6-chloro-N-[(4-fluorocyclohexyl)methyl]-1-oxo-2-propan-2-ylisoquinoline-5-carboxamide?
The InChIKey is DXLYIRPKWKEQLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClFN2O2/c1-12(2)24-10-9-15-16(20(24)26)7-8-17(21)18(15)19(25)23-11-13-3-5-14(22)6-4-13/h7-10,12-14H,3-6,11H2,1-2H3,(H,23,25).
What are the key properties of 6-chloro-N-[(4-fluorocyclohexyl)methyl]-1-oxo-2-propan-2-ylisoquinoline-5-carboxamide?
6-chloro-N-[(4-fluorocyclohexyl)methyl]-1-oxo-2-propan-2-ylisoquinoline-5-carboxamide has a molecular weight of 378.88 g/mol, XLogP of 4.49, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[(4-fluorocyclohexyl)methyl]-1-oxo-2-propan-2-ylisoquinoline-5-carboxamide is sourced from PubChem (CID 145475288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).