4-fluoro-5-methoxy-2-methyl-1,8-dihydrocyclohepta[c]pyrrol-3-one

C11H12FNO2 — CID 143990806

IUPAC4-fluoro-5-methoxy-2-methyl-1,8-dihydrocyclohepta[c]pyrrol-3-one
SMILESCOC1=C(F)C2=C(CC=C1)CN(C)C2=O
InChIInChI=1S/C11H12FNO2/c1-13-6-7-4-3-5-8(15-2)10(12)9(7)11(13)14/h3,5H,4,6H2,1-2H3
InChIKeySMRSTRKNZKAROQ-UHFFFAOYSA-N
MW209.22 g/mol
LogP1.54
Rot. Bonds1

About 4-fluoro-5-methoxy-2-methyl-1,8-dihydrocyclohepta[c]pyrrol-3-one

4-fluoro-5-methoxy-2-methyl-1,8-dihydrocyclohepta[c]pyrrol-3-one (PubChem CID 143990806) has the molecular formula C11H12FNO2 and a molecular weight of 209.22 g/mol. Its IUPAC name is 4-fluoro-5-methoxy-2-methyl-1,8-dihydrocyclohepta[c]pyrrol-3-one.

Molecular Properties

Compound Name4-fluoro-5-methoxy-2-methyl-1,8-dihydrocyclohepta[c]pyrrol-3-one
PubChem CID143990806
Molecular FormulaC11H12FNO2
Molecular Weight209.22 g/mol
Exact Mass209.09
IUPAC Name4-fluoro-5-methoxy-2-methyl-1,8-dihydrocyclohepta[c]pyrrol-3-one
SMILESCOC1=C(F)C2=C(CC=C1)CN(C)C2=O
InChIInChI=1S/C11H12FNO2/c1-13-6-7-4-3-5-8(15-2)10(12)9(7)11(13)14/h3,5H,4,6H2,1-2H3
InChIKeySMRSTRKNZKAROQ-UHFFFAOYSA-N
XLogP1.54
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.22
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4,7-Difluoro-5-methoxy-2-methyl-1,6-dihydrocyclohepta[c]pyrrol-3-one
CID 143965748
4-Fluoro-6-methoxy-2-methyl-1,6-dihydrocyclohepta[c]pyrrol-3-one
CID 143989236
4-(1-fluoroethyl)-3-[(Z)-3-methoxyprop-1-enyl]-1-methyl-2H-pyrrol-5-one
CID 143989427
4-Fluoro-6-methoxy-2-methyl-1,4-dihydrocyclohepta[c]pyrrol-3-one
CID 143989996
4-(fluoromethyl)-3-[(1Z)-3-methoxybuta-1,3-dienyl]-1-methyl-2H-pyrrol-5-one
CID 143990218
3-[(Z)-4-ethoxypent-2-enyl]-4-(1-fluoroethenyl)-1-methyl-2H-pyrrol-5-one
CID 143990956
4-[(1Z)-1-fluoro-2-methoxybuta-1,3-dienyl]-1,3-dimethyl-2H-pyrrol-5-one
CID 143990994
4-(1-fluoroethenyl)-3-[(Z)-3-methoxyprop-1-enyl]-1-methyl-2H-pyrrol-5-one
CID 143991028
4-(1-fluoroethyl)-3-[(Z)-3-methoxybut-1-enyl]-1-methyl-2H-pyrrol-5-one
CID 143991487
4-[(1E)-2-methoxy-3-methylbuta-1,3-dienyl]-1,3-dimethyl-2H-pyrrol-5-one;prop-1-ene
CID 145325859
6-methoxy-2-methyl-8H-cyclohepta[c]pyrrole-1,3-dione
CID 155187816
6-methoxy-2-methyl-4,7-dihydro-3H-isoquinolin-7-id-1-one;yttrium
CID 166464677

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-5-methoxy-2-methyl-1,8-dihydrocyclohepta[c]pyrrol-3-one?
The IUPAC name of 4-fluoro-5-methoxy-2-methyl-1,8-dihydrocyclohepta[c]pyrrol-3-one (CID 143990806) is 4-fluoro-5-methoxy-2-methyl-1,8-dihydrocyclohepta[c]pyrrol-3-one.
What is the SMILES notation for 4-fluoro-5-methoxy-2-methyl-1,8-dihydrocyclohepta[c]pyrrol-3-one?
The canonical SMILES for 4-fluoro-5-methoxy-2-methyl-1,8-dihydrocyclohepta[c]pyrrol-3-one is COC1=C(F)C2=C(CC=C1)CN(C)C2=O.
What is the InChIKey of 4-fluoro-5-methoxy-2-methyl-1,8-dihydrocyclohepta[c]pyrrol-3-one?
The InChIKey is SMRSTRKNZKAROQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FNO2/c1-13-6-7-4-3-5-8(15-2)10(12)9(7)11(13)14/h3,5H,4,6H2,1-2H3.
What are the key properties of 4-fluoro-5-methoxy-2-methyl-1,8-dihydrocyclohepta[c]pyrrol-3-one?
4-fluoro-5-methoxy-2-methyl-1,8-dihydrocyclohepta[c]pyrrol-3-one has a molecular weight of 209.22 g/mol, XLogP of 1.54, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-5-methoxy-2-methyl-1,8-dihydrocyclohepta[c]pyrrol-3-one is sourced from PubChem (CID 143990806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).