2-[(4-fluorophenyl)methyl]-N-[(1-hydroxycycloheptyl)methyl]-1-oxoisoquinoline-5-carboxamide

C25H27FN2O3 — CID 16742580

IUPAC2-[(4-fluorophenyl)methyl]-N-[(1-hydroxycycloheptyl)methyl]-1-oxoisoquinoline-5-carboxamide
SMILESO=C(NCC1(O)CCCCCC1)c1cccc2c(=O)n(Cc3ccc(F)cc3)ccc12
InChIInChI=1S/C25H27FN2O3/c26-19-10-8-18(9-11-19)16-28-15-12-20-21(6-5-7-22(20)24(28)30)23(29)27-17-25(31)13-3-1-2-4-14-25/h5-12,15,31H,1-4,13-14,16-17H2,(H,27,29)
InChIKeyORFTVNYOPNKOLF-UHFFFAOYSA-N
MW422.50 g/mol
LogP4.00
Rot. Bonds5

About 2-[(4-fluorophenyl)methyl]-N-[(1-hydroxycycloheptyl)methyl]-1-oxoisoquinoline-5-carboxamide

2-[(4-fluorophenyl)methyl]-N-[(1-hydroxycycloheptyl)methyl]-1-oxoisoquinoline-5-carboxamide (PubChem CID 16742580) has the molecular formula C25H27FN2O3 and a molecular weight of 422.50 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methyl]-N-[(1-hydroxycycloheptyl)methyl]-1-oxoisoquinoline-5-carboxamide.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methyl]-N-[(1-hydroxycycloheptyl)methyl]-1-oxoisoquinoline-5-carboxamide
PubChem CID16742580
Molecular FormulaC25H27FN2O3
Molecular Weight422.50 g/mol
Exact Mass422.20
IUPAC Name2-[(4-fluorophenyl)methyl]-N-[(1-hydroxycycloheptyl)methyl]-1-oxoisoquinoline-5-carboxamide
SMILESO=C(NCC1(O)CCCCCC1)c1cccc2c(=O)n(Cc3ccc(F)cc3)ccc12
InChIInChI=1S/C25H27FN2O3/c26-19-10-8-18(9-11-19)16-28-15-12-20-21(6-5-7-22(20)24(28)30)23(29)27-17-25(31)13-3-1-2-4-14-25/h5-12,15,31H,1-4,13-14,16-17H2,(H,27,29)
InChIKeyORFTVNYOPNKOLF-UHFFFAOYSA-N
XLogP4.00
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.50
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methyl]-N-[(1-hydroxycycloheptyl)methyl]-1-oxoisoquinoline-5-carboxamide?
The IUPAC name of 2-[(4-fluorophenyl)methyl]-N-[(1-hydroxycycloheptyl)methyl]-1-oxoisoquinoline-5-carboxamide (CID 16742580) is 2-[(4-fluorophenyl)methyl]-N-[(1-hydroxycycloheptyl)methyl]-1-oxoisoquinoline-5-carboxamide.
What is the SMILES notation for 2-[(4-fluorophenyl)methyl]-N-[(1-hydroxycycloheptyl)methyl]-1-oxoisoquinoline-5-carboxamide?
The canonical SMILES for 2-[(4-fluorophenyl)methyl]-N-[(1-hydroxycycloheptyl)methyl]-1-oxoisoquinoline-5-carboxamide is O=C(NCC1(O)CCCCCC1)c1cccc2c(=O)n(Cc3ccc(F)cc3)ccc12.
What is the InChIKey of 2-[(4-fluorophenyl)methyl]-N-[(1-hydroxycycloheptyl)methyl]-1-oxoisoquinoline-5-carboxamide?
The InChIKey is ORFTVNYOPNKOLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN2O3/c26-19-10-8-18(9-11-19)16-28-15-12-20-21(6-5-7-22(20)24(28)30)23(29)27-17-25(31)13-3-1-2-4-14-25/h5-12,15,31H,1-4,13-14,16-17H2,(H,27,29).
What are the key properties of 2-[(4-fluorophenyl)methyl]-N-[(1-hydroxycycloheptyl)methyl]-1-oxoisoquinoline-5-carboxamide?
2-[(4-fluorophenyl)methyl]-N-[(1-hydroxycycloheptyl)methyl]-1-oxoisoquinoline-5-carboxamide has a molecular weight of 422.50 g/mol, XLogP of 4.00, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methyl]-N-[(1-hydroxycycloheptyl)methyl]-1-oxoisoquinoline-5-carboxamide is sourced from PubChem (CID 16742580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).