8-[(3S,4R)-3-amino-4-fluoropyrrolidin-1-yl]-1-cyclopropyl-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylic acid;hydrochloride

C18H20ClF2N3O3 — CID 22211272

IUPAC8-[(3S,4R)-3-amino-4-fluoropyrrolidin-1-yl]-1-cyclopropyl-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylic acid;hydrochloride
SMILESCc1c(N2C[C@@H](F)[C@@H](N)C2)c(F)cn2c(=O)c(C(=O)O)cc(C3CC3)c12.Cl
InChIInChI=1S/C18H19F2N3O3.ClH/c1-8-15-10(9-2-3-9)4-11(18(25)26)17(24)23(15)6-13(20)16(8)22-5-12(19)14(21)7-22;/h4,6,9,12,14H,2-3,5,7,21H2,1H3,(H,25,26);1H/t12-,14+;/m1./s1
InChIKeyMJWYIHGMGMCMRY-OJMBIDBESA-N
MW399.83 g/mol
LogP2.23
Rot. Bonds3

About 8-[(3S,4R)-3-amino-4-fluoropyrrolidin-1-yl]-1-cyclopropyl-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylic acid;hydrochloride

8-[(3S,4R)-3-amino-4-fluoropyrrolidin-1-yl]-1-cyclopropyl-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylic acid;hydrochloride (PubChem CID 22211272) has the molecular formula C18H20ClF2N3O3 and a molecular weight of 399.83 g/mol. Its IUPAC name is 8-[(3S,4R)-3-amino-4-fluoropyrrolidin-1-yl]-1-cyclopropyl-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name8-[(3S,4R)-3-amino-4-fluoropyrrolidin-1-yl]-1-cyclopropyl-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylic acid;hydrochloride
PubChem CID22211272
Molecular FormulaC18H20ClF2N3O3
Molecular Weight399.83 g/mol
Exact Mass399.12
IUPAC Name8-[(3S,4R)-3-amino-4-fluoropyrrolidin-1-yl]-1-cyclopropyl-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylic acid;hydrochloride
SMILESCc1c(N2C[C@@H](F)[C@@H](N)C2)c(F)cn2c(=O)c(C(=O)O)cc(C3CC3)c12.Cl
InChIInChI=1S/C18H19F2N3O3.ClH/c1-8-15-10(9-2-3-9)4-11(18(25)26)17(24)23(15)6-13(20)16(8)22-5-12(19)14(21)7-22;/h4,6,9,12,14H,2-3,5,7,21H2,1H3,(H,25,26);1H/t12-,14+;/m1./s1
InChIKeyMJWYIHGMGMCMRY-OJMBIDBESA-N
XLogP2.23
TPSA88.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.83
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

8-(3-amino-4-methoxypyrrolidin-1-yl)-1-cyclopropyl-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylic acid
CID 512777
1-cyclopropyl-8-(3,5-dimethylpiperazin-1-yl)-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylic acid;hydrochloride
CID 78192833
8-(3-amino-3,6-dihydro-2H-pyridin-1-yl)-1-cyclopropyl-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylic acid
CID 10668306
1-cyclopropyl-7-fluoro-9-methyl-8-[(3R)-3-(methylamino)pyrrolidin-1-yl]-4-oxoquinolizine-3-carboxylic acid;hydrochloride
CID 139719071
1-cyclopropyl-7-fluoro-9-methyl-8-(3-methylpiperidin-1-yl)-4-oxoquinolizine-3-carboxylic acid
CID 123768634
[(3R,4S)-1-(7-carboxy-9-cyclopropyl-3-fluoro-1-methyl-6-oxoquinolizin-2-yl)-4-cyclopropylpyrrolidin-3-yl]azanium chloride
CID 10598295
8-(8-amino-6-azaspiro[3.4]octan-6-yl)-1-cyclopropyl-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylic acid
CID 19691519
1-cyclopropyl-7-fluoro-9-methyl-4-oxo-8-(3-piperidin-4-ylpyrrolidin-1-yl)quinolizine-3-carboxylic acid
CID 58593101
1-cyclopropyl-7-fluoro-9-methyl-4-oxo-8-(3-piperazin-1-ylpyrrolidin-1-yl)quinolizine-3-carboxylic acid
CID 58593096
1-cyclopropyl-7-fluoro-9-methyl-4-oxo-8-(3-pyridin-2-ylpyrrolidin-1-yl)quinolizine-3-carboxylic acid;hydrochloride
CID 512785
8-(3-aminopyrrolidin-1-yl)-1-cyclopropyl-7-fluoro-3-[(Z)-1-hydroxy-2-nitroethenyl]-9-methylquinolizin-4-one
CID 10620297
1-cyclopropyl-7,9-difluoro-8-(3-methylpyrrolidin-1-yl)-4-oxoquinolizine-3-carboxylic acid;hydrochloride
CID 139719077

Frequently Asked Questions

What is the IUPAC name of 8-[(3S,4R)-3-amino-4-fluoropyrrolidin-1-yl]-1-cyclopropyl-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylic acid;hydrochloride?
The IUPAC name of 8-[(3S,4R)-3-amino-4-fluoropyrrolidin-1-yl]-1-cyclopropyl-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylic acid;hydrochloride (CID 22211272) is 8-[(3S,4R)-3-amino-4-fluoropyrrolidin-1-yl]-1-cyclopropyl-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylic acid;hydrochloride.
What is the SMILES notation for 8-[(3S,4R)-3-amino-4-fluoropyrrolidin-1-yl]-1-cyclopropyl-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylic acid;hydrochloride?
The canonical SMILES for 8-[(3S,4R)-3-amino-4-fluoropyrrolidin-1-yl]-1-cyclopropyl-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylic acid;hydrochloride is Cc1c(N2C[C@@H](F)[C@@H](N)C2)c(F)cn2c(=O)c(C(=O)O)cc(C3CC3)c12.Cl.
What is the InChIKey of 8-[(3S,4R)-3-amino-4-fluoropyrrolidin-1-yl]-1-cyclopropyl-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylic acid;hydrochloride?
The InChIKey is MJWYIHGMGMCMRY-OJMBIDBESA-N. The full InChI is InChI=1S/C18H19F2N3O3.ClH/c1-8-15-10(9-2-3-9)4-11(18(25)26)17(24)23(15)6-13(20)16(8)22-5-12(19)14(21)7-22;/h4,6,9,12,14H,2-3,5,7,21H2,1H3,(H,25,26);1H/t12-,14+;/m1./s1.
What are the key properties of 8-[(3S,4R)-3-amino-4-fluoropyrrolidin-1-yl]-1-cyclopropyl-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylic acid;hydrochloride?
8-[(3S,4R)-3-amino-4-fluoropyrrolidin-1-yl]-1-cyclopropyl-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylic acid;hydrochloride has a molecular weight of 399.83 g/mol, XLogP of 2.23, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(3S,4R)-3-amino-4-fluoropyrrolidin-1-yl]-1-cyclopropyl-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 22211272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).