1-cyclopropyl-7-fluoro-9-methyl-8-(4-methyl-5,6-dihydro-4H-thieno[2,3-c]pyrrol-2-yl)-4-oxoquinolizine-3-carboxylic acid

C21H19FN2O3S — CID 139917060

IUPAC1-cyclopropyl-7-fluoro-9-methyl-8-(4-methyl-5,6-dihydro-4H-thieno[2,3-c]pyrrol-2-yl)-4-oxoquinolizine-3-carboxylic acid
SMILESCc1c(-c2cc3c(s2)CNC3C)c(F)cn2c(=O)c(C(=O)O)cc(C3CC3)c12
InChIInChI=1S/C21H19FN2O3S/c1-9-18(16-6-12-10(2)23-7-17(12)28-16)15(22)8-24-19(9)13(11-3-4-11)5-14(20(24)25)21(26)27/h5-6,8,10-11,23H,3-4,7H2,1-2H3,(H,26,27)
InChIKeyQGKYYCDPFCRVLO-UHFFFAOYSA-N
MW398.46 g/mol
LogP4.22
Rot. Bonds3

About 1-cyclopropyl-7-fluoro-9-methyl-8-(4-methyl-5,6-dihydro-4H-thieno[2,3-c]pyrrol-2-yl)-4-oxoquinolizine-3-carboxylic acid

1-cyclopropyl-7-fluoro-9-methyl-8-(4-methyl-5,6-dihydro-4H-thieno[2,3-c]pyrrol-2-yl)-4-oxoquinolizine-3-carboxylic acid (PubChem CID 139917060) has the molecular formula C21H19FN2O3S and a molecular weight of 398.46 g/mol. Its IUPAC name is 1-cyclopropyl-7-fluoro-9-methyl-8-(4-methyl-5,6-dihydro-4H-thieno[2,3-c]pyrrol-2-yl)-4-oxoquinolizine-3-carboxylic acid.

Molecular Properties

Compound Name1-cyclopropyl-7-fluoro-9-methyl-8-(4-methyl-5,6-dihydro-4H-thieno[2,3-c]pyrrol-2-yl)-4-oxoquinolizine-3-carboxylic acid
PubChem CID139917060
Molecular FormulaC21H19FN2O3S
Molecular Weight398.46 g/mol
Exact Mass398.11
IUPAC Name1-cyclopropyl-7-fluoro-9-methyl-8-(4-methyl-5,6-dihydro-4H-thieno[2,3-c]pyrrol-2-yl)-4-oxoquinolizine-3-carboxylic acid
SMILESCc1c(-c2cc3c(s2)CNC3C)c(F)cn2c(=O)c(C(=O)O)cc(C3CC3)c12
InChIInChI=1S/C21H19FN2O3S/c1-9-18(16-6-12-10(2)23-7-17(12)28-16)15(22)8-24-19(9)13(11-3-4-11)5-14(20(24)25)21(26)27/h5-6,8,10-11,23H,3-4,7H2,1-2H3,(H,26,27)
InChIKeyQGKYYCDPFCRVLO-UHFFFAOYSA-N
XLogP4.22
TPSA70.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-cyclopropyl-7-fluoro-9-methyl-8-(4-methyl-5,6-dihydro-4H-thieno[2,3-c]pyrrol-2-yl)-4-oxoquinolizine-3-carboxylic acid with MolForge

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Related Compounds

1-cyclopropyl-8-(3,5-dimethylpiperazin-1-yl)-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylic acid;hydrochloride
CID 78192833
1-cyclopropyl-9-methyl-8-(6-methyl-5,6-dihydro-4H-thieno[2,3-c]pyrrol-2-yl)-4-oxoquinolizine-3-carboxylic acid
CID 139917170
1-cyclopropyl-7-fluoro-9-methyl-8-(3-methylpiperidin-1-yl)-4-oxoquinolizine-3-carboxylic acid
CID 123768634
ethyl 1-cyclopropyl-7-fluoro-9-methyl-4-oxo-8-(6-trityl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)quinolizine-3-carboxylate
CID 139917083
1-cyclopropyl-7-fluoro-9-methyl-8-[(3R)-3-(methylamino)pyrrolidin-1-yl]-4-oxoquinolizine-3-carboxylic acid;hydrochloride
CID 139719071
1-cyclopropyl-9-methyl-8-[4-(methylamino)-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yl]-4-oxoquinolizine-3-carboxylic acid
CID 139917111
1-cyclopropyl-7-fluoro-9-methyl-4-oxo-8-(3-piperidin-4-ylpyrrolidin-1-yl)quinolizine-3-carboxylic acid
CID 58593101
1-cyclopropyl-7,9-difluoro-8-(3-methylpyrrolidin-1-yl)-4-oxoquinolizine-3-carboxylic acid;hydrochloride
CID 139719077
8-(4-aminophenyl)-1-cyclopropyl-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylate
CID 140617059
1-cyclopropyl-7-fluoro-9-methyl-4-oxo-8-(3-piperazin-1-ylpyrrolidin-1-yl)quinolizine-3-carboxylic acid
CID 58593096
8-[(3S,4R)-3-amino-4-fluoropyrrolidin-1-yl]-1-cyclopropyl-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylic acid;hydrochloride
CID 22211272
8-(8-amino-6-azaspiro[3.4]octan-6-yl)-1-cyclopropyl-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylic acid
CID 19691519

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-7-fluoro-9-methyl-8-(4-methyl-5,6-dihydro-4H-thieno[2,3-c]pyrrol-2-yl)-4-oxoquinolizine-3-carboxylic acid?
The IUPAC name of 1-cyclopropyl-7-fluoro-9-methyl-8-(4-methyl-5,6-dihydro-4H-thieno[2,3-c]pyrrol-2-yl)-4-oxoquinolizine-3-carboxylic acid (CID 139917060) is 1-cyclopropyl-7-fluoro-9-methyl-8-(4-methyl-5,6-dihydro-4H-thieno[2,3-c]pyrrol-2-yl)-4-oxoquinolizine-3-carboxylic acid.
What is the SMILES notation for 1-cyclopropyl-7-fluoro-9-methyl-8-(4-methyl-5,6-dihydro-4H-thieno[2,3-c]pyrrol-2-yl)-4-oxoquinolizine-3-carboxylic acid?
The canonical SMILES for 1-cyclopropyl-7-fluoro-9-methyl-8-(4-methyl-5,6-dihydro-4H-thieno[2,3-c]pyrrol-2-yl)-4-oxoquinolizine-3-carboxylic acid is Cc1c(-c2cc3c(s2)CNC3C)c(F)cn2c(=O)c(C(=O)O)cc(C3CC3)c12.
What is the InChIKey of 1-cyclopropyl-7-fluoro-9-methyl-8-(4-methyl-5,6-dihydro-4H-thieno[2,3-c]pyrrol-2-yl)-4-oxoquinolizine-3-carboxylic acid?
The InChIKey is QGKYYCDPFCRVLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN2O3S/c1-9-18(16-6-12-10(2)23-7-17(12)28-16)15(22)8-24-19(9)13(11-3-4-11)5-14(20(24)25)21(26)27/h5-6,8,10-11,23H,3-4,7H2,1-2H3,(H,26,27).
What are the key properties of 1-cyclopropyl-7-fluoro-9-methyl-8-(4-methyl-5,6-dihydro-4H-thieno[2,3-c]pyrrol-2-yl)-4-oxoquinolizine-3-carboxylic acid?
1-cyclopropyl-7-fluoro-9-methyl-8-(4-methyl-5,6-dihydro-4H-thieno[2,3-c]pyrrol-2-yl)-4-oxoquinolizine-3-carboxylic acid has a molecular weight of 398.46 g/mol, XLogP of 4.22, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-7-fluoro-9-methyl-8-(4-methyl-5,6-dihydro-4H-thieno[2,3-c]pyrrol-2-yl)-4-oxoquinolizine-3-carboxylic acid is sourced from PubChem (CID 139917060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).