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

C21H20FNO2 — CID 163371729

IUPAC6-ethenyl-5-fluoro-2-[(4-methoxyphenyl)methyl]spiro[3H-isoquinoline-4,1'-cyclopropane]-1-one
SMILESC=Cc1ccc2c(c1F)C1(CC1)CN(Cc1ccc(OC)cc1)C2=O
InChIInChI=1S/C21H20FNO2/c1-3-15-6-9-17-18(19(15)22)21(10-11-21)13-23(20(17)24)12-14-4-7-16(25-2)8-5-14/h3-9H,1,10-13H2,2H3
InChIKeyUYZUYLCTWFLRBV-UHFFFAOYSA-N
MW337.39 g/mol
LogP4.16
Rot. Bonds4

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

6-ethenyl-5-fluoro-2-[(4-methoxyphenyl)methyl]spiro[3H-isoquinoline-4,1'-cyclopropane]-1-one (PubChem CID 163371729) has the molecular formula C21H20FNO2 and a molecular weight of 337.39 g/mol. Its IUPAC name is 6-ethenyl-5-fluoro-2-[(4-methoxyphenyl)methyl]spiro[3H-isoquinoline-4,1'-cyclopropane]-1-one.

Molecular Properties

Compound Name6-ethenyl-5-fluoro-2-[(4-methoxyphenyl)methyl]spiro[3H-isoquinoline-4,1'-cyclopropane]-1-one
PubChem CID163371729
Molecular FormulaC21H20FNO2
Molecular Weight337.39 g/mol
Exact Mass337.15
IUPAC Name6-ethenyl-5-fluoro-2-[(4-methoxyphenyl)methyl]spiro[3H-isoquinoline-4,1'-cyclopropane]-1-one
SMILESC=Cc1ccc2c(c1F)C1(CC1)CN(Cc1ccc(OC)cc1)C2=O
InChIInChI=1S/C21H20FNO2/c1-3-15-6-9-17-18(19(15)22)21(10-11-21)13-23(20(17)24)12-14-4-7-16(25-2)8-5-14/h3-9H,1,10-13H2,2H3
InChIKeyUYZUYLCTWFLRBV-UHFFFAOYSA-N
XLogP4.16
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.39
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

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Related Compounds

5-fluoro-6-(1-fluorocyclopropyl)-2-[(4-methoxyphenyl)methyl]spiro[3H-isoquinoline-4,1'-cyclopropane]-1-one
CID 163371498
6-ethenyl-2-[(4-methoxyphenyl)methyl]-3,4-dihydroisoquinolin-1-one
CID 59138906
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
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
1-[2-[(4-methoxyphenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]cyclopropane-1-carbaldehyde
CID 59216387
4-[(4-methoxyphenyl)methyl]-2,2-dimethyl-8-(trifluoromethyl)-3H-pyrido[3,2-f][1,4]oxazepin-5-one
CID 139604292
5-amino-1-[(4-methoxyphenyl)methyl]-5-methylpiperidin-2-one
CID 129101346
1,4-bis[(4-methoxyphenyl)methyl]-3-methylidenepiperazine-2,5-dione
CID 91314471
N-ethyl-4-fluoro-2-[(4-methoxyphenyl)methyl]-1-oxo-3H-isoindole-5-carboxamide
CID 58243523
1-[(4-methoxyphenyl)methyl]-4,6-dimethylspiro[2H-indole-3,1'-cyclohexane]
CID 102283703
1-[(4-methoxyphenyl)methyl]-3,3-dipropylpyrrolidin-2-one
CID 142987888

Frequently Asked Questions

What is the IUPAC name of 6-ethenyl-5-fluoro-2-[(4-methoxyphenyl)methyl]spiro[3H-isoquinoline-4,1'-cyclopropane]-1-one?
The IUPAC name of 6-ethenyl-5-fluoro-2-[(4-methoxyphenyl)methyl]spiro[3H-isoquinoline-4,1'-cyclopropane]-1-one (CID 163371729) is 6-ethenyl-5-fluoro-2-[(4-methoxyphenyl)methyl]spiro[3H-isoquinoline-4,1'-cyclopropane]-1-one.
What is the SMILES notation for 6-ethenyl-5-fluoro-2-[(4-methoxyphenyl)methyl]spiro[3H-isoquinoline-4,1'-cyclopropane]-1-one?
The canonical SMILES for 6-ethenyl-5-fluoro-2-[(4-methoxyphenyl)methyl]spiro[3H-isoquinoline-4,1'-cyclopropane]-1-one is C=Cc1ccc2c(c1F)C1(CC1)CN(Cc1ccc(OC)cc1)C2=O.
What is the InChIKey of 6-ethenyl-5-fluoro-2-[(4-methoxyphenyl)methyl]spiro[3H-isoquinoline-4,1'-cyclopropane]-1-one?
The InChIKey is UYZUYLCTWFLRBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FNO2/c1-3-15-6-9-17-18(19(15)22)21(10-11-21)13-23(20(17)24)12-14-4-7-16(25-2)8-5-14/h3-9H,1,10-13H2,2H3.
What are the key properties of 6-ethenyl-5-fluoro-2-[(4-methoxyphenyl)methyl]spiro[3H-isoquinoline-4,1'-cyclopropane]-1-one?
6-ethenyl-5-fluoro-2-[(4-methoxyphenyl)methyl]spiro[3H-isoquinoline-4,1'-cyclopropane]-1-one has a molecular weight of 337.39 g/mol, XLogP of 4.16, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethenyl-5-fluoro-2-[(4-methoxyphenyl)methyl]spiro[3H-isoquinoline-4,1'-cyclopropane]-1-one is sourced from PubChem (CID 163371729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).