5-fluoro-6-(1-fluorocyclopropyl)-2-[(4-methoxyphenyl)methyl]spiro[3H-isoquinoline-4,1'-cyclopropane]-1-one

C22H21F2NO2 — CID 163371498

IUPAC5-fluoro-6-(1-fluorocyclopropyl)-2-[(4-methoxyphenyl)methyl]spiro[3H-isoquinoline-4,1'-cyclopropane]-1-one
SMILESCOc1ccc(CN2CC3(CC3)c3c(ccc(C4(F)CC4)c3F)C2=O)cc1
InChIInChI=1S/C22H21F2NO2/c1-27-15-4-2-14(3-5-15)12-25-13-21(8-9-21)18-16(20(25)26)6-7-17(19(18)23)22(24)10-11-22/h2-7H,8-13H2,1H3
InChIKeyPQGBBXAGZKRIQV-UHFFFAOYSA-N
MW369.41 g/mol
LogP4.48
Rot. Bonds4

About 5-fluoro-6-(1-fluorocyclopropyl)-2-[(4-methoxyphenyl)methyl]spiro[3H-isoquinoline-4,1'-cyclopropane]-1-one

5-fluoro-6-(1-fluorocyclopropyl)-2-[(4-methoxyphenyl)methyl]spiro[3H-isoquinoline-4,1'-cyclopropane]-1-one (PubChem CID 163371498) has the molecular formula C22H21F2NO2 and a molecular weight of 369.41 g/mol. Its IUPAC name is 5-fluoro-6-(1-fluorocyclopropyl)-2-[(4-methoxyphenyl)methyl]spiro[3H-isoquinoline-4,1'-cyclopropane]-1-one.

Molecular Properties

Compound Name5-fluoro-6-(1-fluorocyclopropyl)-2-[(4-methoxyphenyl)methyl]spiro[3H-isoquinoline-4,1'-cyclopropane]-1-one
PubChem CID163371498
Molecular FormulaC22H21F2NO2
Molecular Weight369.41 g/mol
Exact Mass369.15
IUPAC Name5-fluoro-6-(1-fluorocyclopropyl)-2-[(4-methoxyphenyl)methyl]spiro[3H-isoquinoline-4,1'-cyclopropane]-1-one
SMILESCOc1ccc(CN2CC3(CC3)c3c(ccc(C4(F)CC4)c3F)C2=O)cc1
InChIInChI=1S/C22H21F2NO2/c1-27-15-4-2-14(3-5-15)12-25-13-21(8-9-21)18-16(20(25)26)6-7-17(19(18)23)22(24)10-11-22/h2-7H,8-13H2,1H3
InChIKeyPQGBBXAGZKRIQV-UHFFFAOYSA-N
XLogP4.48
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.41
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 5-fluoro-6-(1-fluorocyclopropyl)-2-[(4-methoxyphenyl)methyl]spiro[3H-isoquinoline-4,1'-cyclopropane]-1-one with MolForge

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Related Compounds

6-ethenyl-5-fluoro-2-[(4-methoxyphenyl)methyl]spiro[3H-isoquinoline-4,1'-cyclopropane]-1-one
CID 163371729
methyl 2-(6-chloro-5-fluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)acetate
CID 163371644
3-[(4-methoxyphenyl)methyl]-1-methyl-3-azatetracyclo[10.2.1.05,14.08,13]pentadeca-5(14),6,8(13),9,11-pentaen-4-one
CID 171481605
5-amino-1-[(4-methoxyphenyl)methyl]-5-methylpiperidin-2-one
CID 129101346
3,10,17,24-tetrakis[(4-methoxyphenyl)methyl]-3,10,17,24-tetrazapentacyclo[24.2.2.25,8.212,15.219,22]hexatriaconta-1(29),5,7,12,14,19(32),20,22(31),26(30),27,33,35-dodecaene-2,9,16,23-tetrone
CID 132575390
4-[(4-methoxyphenyl)methyl]-2,2-dimethyl-8-(trifluoromethyl)-3H-pyrido[3,2-f][1,4]oxazepin-5-one
CID 139604292
N-ethyl-4-fluoro-2-[(4-methoxyphenyl)methyl]-1-oxo-3H-isoindole-5-carboxamide
CID 58243523
1-[2-[(4-methoxyphenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]cyclopropane-1-carbaldehyde
CID 59216387
2-[(4-methoxyphenyl)methyl]-3-oxo-N-phenyl-2,7-diazaspiro[3.5]nonane-7-carboxamide
CID 91909934
tert-butyl 2-[(4-methoxyphenyl)methyl]-3-oxo-2,8-diazaspiro[3.5]nonane-8-carboxylate
CID 171080628
6-ethenyl-2-[(4-methoxyphenyl)methyl]-3,4-dihydroisoquinolin-1-one
CID 59138906
1-[(4-methoxyphenyl)methyl]-4,6-dimethylspiro[2H-indole-3,1'-cyclohexane]
CID 102283703

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-6-(1-fluorocyclopropyl)-2-[(4-methoxyphenyl)methyl]spiro[3H-isoquinoline-4,1'-cyclopropane]-1-one?
The IUPAC name of 5-fluoro-6-(1-fluorocyclopropyl)-2-[(4-methoxyphenyl)methyl]spiro[3H-isoquinoline-4,1'-cyclopropane]-1-one (CID 163371498) is 5-fluoro-6-(1-fluorocyclopropyl)-2-[(4-methoxyphenyl)methyl]spiro[3H-isoquinoline-4,1'-cyclopropane]-1-one.
What is the SMILES notation for 5-fluoro-6-(1-fluorocyclopropyl)-2-[(4-methoxyphenyl)methyl]spiro[3H-isoquinoline-4,1'-cyclopropane]-1-one?
The canonical SMILES for 5-fluoro-6-(1-fluorocyclopropyl)-2-[(4-methoxyphenyl)methyl]spiro[3H-isoquinoline-4,1'-cyclopropane]-1-one is COc1ccc(CN2CC3(CC3)c3c(ccc(C4(F)CC4)c3F)C2=O)cc1.
What is the InChIKey of 5-fluoro-6-(1-fluorocyclopropyl)-2-[(4-methoxyphenyl)methyl]spiro[3H-isoquinoline-4,1'-cyclopropane]-1-one?
The InChIKey is PQGBBXAGZKRIQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2NO2/c1-27-15-4-2-14(3-5-15)12-25-13-21(8-9-21)18-16(20(25)26)6-7-17(19(18)23)22(24)10-11-22/h2-7H,8-13H2,1H3.
What are the key properties of 5-fluoro-6-(1-fluorocyclopropyl)-2-[(4-methoxyphenyl)methyl]spiro[3H-isoquinoline-4,1'-cyclopropane]-1-one?
5-fluoro-6-(1-fluorocyclopropyl)-2-[(4-methoxyphenyl)methyl]spiro[3H-isoquinoline-4,1'-cyclopropane]-1-one has a molecular weight of 369.41 g/mol, XLogP of 4.48, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-6-(1-fluorocyclopropyl)-2-[(4-methoxyphenyl)methyl]spiro[3H-isoquinoline-4,1'-cyclopropane]-1-one is sourced from PubChem (CID 163371498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).