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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Related Compounds

4-fluoro-N-(2-hydroxy-2-methyl-4-phenylbutyl)benzamide
CID 52992677
4'-fluoro-N-[(4-hydroxy-4-azepanyl)methyl]-3-biphenylcarboxamide
CID 56890283
4-(3-{[4-(4-fluorophenyl)-3,6-dihydro-1(2H)-pyridinyl]carbonyl}phenyl)-2-methyl-2-butanol
CID 70769674
N-{[(S)-2-hydroxy-1,2,3,4-tetrahydro-2-naphthyl]methyl}o-(trifluoromethyl)benzamide
CID 97042631
N-((1-hydroxycyclopentyl)methyl)-1-naphthamide
CID 49717986
N-(2-hydroxy-2-methyl-4-phenylbutyl)-2,5-dimethylbenzamide
CID 52992678
3-[[(1-Hydroxycycloheptyl)methylamino]methyl]benzamide
CID 64416646
2-fluoro-N-((2-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)methyl)benzamide
CID 71803539
N-[(2-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)methyl]-2-(trifluoromethyl)benzamide
CID 71803575
N-[(1-Hydroxycycloheptyl)methyl]-2-(trifluoromethyl)benzamide
CID 72009555
1-N-[(2S,3R)-1-(3,5-difluorophenyl)-5-[(2-ethylphenyl)methylamino]-3-hydroxypentan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 10210656
N-cyclopropyl-3-fluoro-5-[4-[(1-hydroxycyclohexyl)methylcarbamoyl]phenyl]-4-methylbenzamide
CID 11384720

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).