[(3R,4S)-1-(7-carboxy-9-cyclopropyl-3-fluoro-1-methyl-6-oxoquinolizin-2-yl)-4-cyclopropylpyrrolidin-3-yl]azanium chloride

C21H25ClFN3O3 — CID 10598295

IUPAC[(3R,4S)-1-(7-carboxy-9-cyclopropyl-3-fluoro-1-methyl-6-oxoquinolizin-2-yl)-4-cyclopropylpyrrolidin-3-yl]azanium chloride
SMILESCc1c(N2C[C@H](C3CC3)[C@@H]([NH3+])C2)c(F)cn2c(=O)c(C(=O)O)cc(C3CC3)c12.[Cl-]
InChIInChI=1S/C21H24FN3O3.ClH/c1-10-18-13(11-2-3-11)6-14(21(27)28)20(26)25(18)8-16(22)19(10)24-7-15(12-4-5-12)17(23)9-24;/h6,8,11-12,15,17H,2-5,7,9,23H2,1H3,(H,27,28);1H/t15-,17+;/m1./s1
InChIKeyKMNDKIRUBOBZFP-KALLACGZSA-N
MW421.90 g/mol
LogP-1.22
Rot. Bonds4

About [(3R,4S)-1-(7-carboxy-9-cyclopropyl-3-fluoro-1-methyl-6-oxoquinolizin-2-yl)-4-cyclopropylpyrrolidin-3-yl]azanium chloride

[(3R,4S)-1-(7-carboxy-9-cyclopropyl-3-fluoro-1-methyl-6-oxoquinolizin-2-yl)-4-cyclopropylpyrrolidin-3-yl]azanium chloride (PubChem CID 10598295) has the molecular formula C21H25ClFN3O3 and a molecular weight of 421.90 g/mol. Its IUPAC name is [(3R,4S)-1-(7-carboxy-9-cyclopropyl-3-fluoro-1-methyl-6-oxoquinolizin-2-yl)-4-cyclopropylpyrrolidin-3-yl]azanium chloride.

Molecular Properties

Compound Name[(3R,4S)-1-(7-carboxy-9-cyclopropyl-3-fluoro-1-methyl-6-oxoquinolizin-2-yl)-4-cyclopropylpyrrolidin-3-yl]azanium chloride
PubChem CID10598295
Molecular FormulaC21H25ClFN3O3
Molecular Weight421.90 g/mol
Exact Mass421.16
IUPAC Name[(3R,4S)-1-(7-carboxy-9-cyclopropyl-3-fluoro-1-methyl-6-oxoquinolizin-2-yl)-4-cyclopropylpyrrolidin-3-yl]azanium chloride
SMILESCc1c(N2C[C@H](C3CC3)[C@@H]([NH3+])C2)c(F)cn2c(=O)c(C(=O)O)cc(C3CC3)c12.[Cl-]
InChIInChI=1S/C21H24FN3O3.ClH/c1-10-18-13(11-2-3-11)6-14(21(27)28)20(26)25(18)8-16(22)19(10)24-7-15(12-4-5-12)17(23)9-24;/h6,8,11-12,15,17H,2-5,7,9,23H2,1H3,(H,27,28);1H/t15-,17+;/m1./s1
InChIKeyKMNDKIRUBOBZFP-KALLACGZSA-N
XLogP-1.22
TPSA89.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.90
LogP ≤ 5-1.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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
8-[(3S,4R)-3-amino-4-fluoropyrrolidin-1-yl]-1-cyclopropyl-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylic acid;hydrochloride
CID 22211272
1-cyclopropyl-7-fluoro-9-methyl-8-(3-methylpiperidin-1-yl)-4-oxoquinolizine-3-carboxylic acid
CID 123768634
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-4-oxo-8-(3-piperidin-4-ylpyrrolidin-1-yl)quinolizine-3-carboxylic acid
CID 58593101
8-(3-amino-4-methoxypyrrolidin-1-yl)-1-cyclopropyl-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylic acid
CID 512777
8-[(3aR,7aS)-5-benzyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-1-cyclopropyl-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylic acid
CID 10790741
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-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-(8-amino-6-azaspiro[3.4]octan-6-yl)-1-cyclopropyl-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylic acid
CID 19691519
[(3S)-1-(7-carboxy-9-cyclopropyl-3-fluoro-1-methyl-6-oxoquinolizin-2-yl)pyrrolidin-3-yl]-(2-methoxyethyl)azanium chloride
CID 10717921

Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-1-(7-carboxy-9-cyclopropyl-3-fluoro-1-methyl-6-oxoquinolizin-2-yl)-4-cyclopropylpyrrolidin-3-yl]azanium chloride?
The IUPAC name of [(3R,4S)-1-(7-carboxy-9-cyclopropyl-3-fluoro-1-methyl-6-oxoquinolizin-2-yl)-4-cyclopropylpyrrolidin-3-yl]azanium chloride (CID 10598295) is [(3R,4S)-1-(7-carboxy-9-cyclopropyl-3-fluoro-1-methyl-6-oxoquinolizin-2-yl)-4-cyclopropylpyrrolidin-3-yl]azanium chloride.
What is the SMILES notation for [(3R,4S)-1-(7-carboxy-9-cyclopropyl-3-fluoro-1-methyl-6-oxoquinolizin-2-yl)-4-cyclopropylpyrrolidin-3-yl]azanium chloride?
The canonical SMILES for [(3R,4S)-1-(7-carboxy-9-cyclopropyl-3-fluoro-1-methyl-6-oxoquinolizin-2-yl)-4-cyclopropylpyrrolidin-3-yl]azanium chloride is Cc1c(N2C[C@H](C3CC3)[C@@H]([NH3+])C2)c(F)cn2c(=O)c(C(=O)O)cc(C3CC3)c12.[Cl-].
What is the InChIKey of [(3R,4S)-1-(7-carboxy-9-cyclopropyl-3-fluoro-1-methyl-6-oxoquinolizin-2-yl)-4-cyclopropylpyrrolidin-3-yl]azanium chloride?
The InChIKey is KMNDKIRUBOBZFP-KALLACGZSA-N. The full InChI is InChI=1S/C21H24FN3O3.ClH/c1-10-18-13(11-2-3-11)6-14(21(27)28)20(26)25(18)8-16(22)19(10)24-7-15(12-4-5-12)17(23)9-24;/h6,8,11-12,15,17H,2-5,7,9,23H2,1H3,(H,27,28);1H/t15-,17+;/m1./s1.
What are the key properties of [(3R,4S)-1-(7-carboxy-9-cyclopropyl-3-fluoro-1-methyl-6-oxoquinolizin-2-yl)-4-cyclopropylpyrrolidin-3-yl]azanium chloride?
[(3R,4S)-1-(7-carboxy-9-cyclopropyl-3-fluoro-1-methyl-6-oxoquinolizin-2-yl)-4-cyclopropylpyrrolidin-3-yl]azanium chloride has a molecular weight of 421.90 g/mol, XLogP of -1.22, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-1-(7-carboxy-9-cyclopropyl-3-fluoro-1-methyl-6-oxoquinolizin-2-yl)-4-cyclopropylpyrrolidin-3-yl]azanium chloride is sourced from PubChem (CID 10598295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).