1-[6-fluoro-3-(2-methylpropyl)isoquinolin-5-yl]-3-(3-phenylcyclopentyl)urea

C25H28FN3O — CID 77476158

IUPAC1-[6-fluoro-3-(2-methylpropyl)isoquinolin-5-yl]-3-(3-phenylcyclopentyl)urea
SMILESCC(C)Cc1cc2c(NC(=O)NC3CCC(c4ccccc4)C3)c(F)ccc2cn1
InChIInChI=1S/C25H28FN3O/c1-16(2)12-21-14-22-19(15-27-21)9-11-23(26)24(22)29-25(30)28-20-10-8-18(13-20)17-6-4-3-5-7-17/h3-7,9,11,14-16,18,20H,8,10,12-13H2,1-2H3,(H2,28,29,30)
InChIKeyASPDTLYCFOPVFV-UHFFFAOYSA-N
MW405.52 g/mol
LogP6.03
Rot. Bonds5

About 1-[6-fluoro-3-(2-methylpropyl)isoquinolin-5-yl]-3-(3-phenylcyclopentyl)urea

1-[6-fluoro-3-(2-methylpropyl)isoquinolin-5-yl]-3-(3-phenylcyclopentyl)urea (PubChem CID 77476158) has the molecular formula C25H28FN3O and a molecular weight of 405.52 g/mol. Its IUPAC name is 1-[6-fluoro-3-(2-methylpropyl)isoquinolin-5-yl]-3-(3-phenylcyclopentyl)urea.

Molecular Properties

Compound Name1-[6-fluoro-3-(2-methylpropyl)isoquinolin-5-yl]-3-(3-phenylcyclopentyl)urea
PubChem CID77476158
Molecular FormulaC25H28FN3O
Molecular Weight405.52 g/mol
Exact Mass405.22
IUPAC Name1-[6-fluoro-3-(2-methylpropyl)isoquinolin-5-yl]-3-(3-phenylcyclopentyl)urea
SMILESCC(C)Cc1cc2c(NC(=O)NC3CCC(c4ccccc4)C3)c(F)ccc2cn1
InChIInChI=1S/C25H28FN3O/c1-16(2)12-21-14-22-19(15-27-21)9-11-23(26)24(22)29-25(30)28-20-10-8-18(13-20)17-6-4-3-5-7-17/h3-7,9,11,14-16,18,20H,8,10,12-13H2,1-2H3,(H2,28,29,30)
InChIKeyASPDTLYCFOPVFV-UHFFFAOYSA-N
XLogP6.03
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.52
LogP ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-ethyl-6-fluoroisoquinolin-5-yl)-3-[(1R,3S)-3-phenylcyclopentyl]urea
CID 66550484
1-(6-fluoro-3-methylisoquinolin-5-yl)-3-[(1R,3R)-3-phenylcyclopentyl]urea
CID 66551086
1-[2,6-di(propan-2-yl)phenyl]-3-(3-phenylcyclohexyl)urea
CID 19935050
1-(1H-indazol-4-yl)-3-[(1S,3S)-3-phenylcyclopentyl]urea
CID 66551085
1-[(2-methylpyrimidin-4-yl)methyl]-3-(4-phenylcyclohexyl)urea
CID 126768193
1-[(1S,3R)-3-(3-fluorophenyl)cyclopentyl]-3-(1-methylindazol-4-yl)urea
CID 66550281
N-[(1R,3R)-3-phenylcyclohexyl]acetamide
CID 102139469
2-[4-[(1R)-3-[[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]amino]cyclopentyl]phenyl]sulfanylacetic acid
CID 143943983
2-methyl-N-(3-phenylcyclobutyl)propanamide
CID 166834731
[(4-phenylcyclohexyl)amino] acetate
CID 91400059
1-cycloheptyl-3-(2,6-difluorophenyl)urea
CID 47132653
1-(3-aminocyclohexyl)-3-[3-(3-fluorophenyl)cyclopentyl]urea
CID 128811232

Frequently Asked Questions

What is the IUPAC name of 1-[6-fluoro-3-(2-methylpropyl)isoquinolin-5-yl]-3-(3-phenylcyclopentyl)urea?
The IUPAC name of 1-[6-fluoro-3-(2-methylpropyl)isoquinolin-5-yl]-3-(3-phenylcyclopentyl)urea (CID 77476158) is 1-[6-fluoro-3-(2-methylpropyl)isoquinolin-5-yl]-3-(3-phenylcyclopentyl)urea.
What is the SMILES notation for 1-[6-fluoro-3-(2-methylpropyl)isoquinolin-5-yl]-3-(3-phenylcyclopentyl)urea?
The canonical SMILES for 1-[6-fluoro-3-(2-methylpropyl)isoquinolin-5-yl]-3-(3-phenylcyclopentyl)urea is CC(C)Cc1cc2c(NC(=O)NC3CCC(c4ccccc4)C3)c(F)ccc2cn1.
What is the InChIKey of 1-[6-fluoro-3-(2-methylpropyl)isoquinolin-5-yl]-3-(3-phenylcyclopentyl)urea?
The InChIKey is ASPDTLYCFOPVFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN3O/c1-16(2)12-21-14-22-19(15-27-21)9-11-23(26)24(22)29-25(30)28-20-10-8-18(13-20)17-6-4-3-5-7-17/h3-7,9,11,14-16,18,20H,8,10,12-13H2,1-2H3,(H2,28,29,30).
What are the key properties of 1-[6-fluoro-3-(2-methylpropyl)isoquinolin-5-yl]-3-(3-phenylcyclopentyl)urea?
1-[6-fluoro-3-(2-methylpropyl)isoquinolin-5-yl]-3-(3-phenylcyclopentyl)urea has a molecular weight of 405.52 g/mol, XLogP of 6.03, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-fluoro-3-(2-methylpropyl)isoquinolin-5-yl]-3-(3-phenylcyclopentyl)urea is sourced from PubChem (CID 77476158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).