7-[3-(aminomethyl)-3-hydroxypyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid;hydrochloride

C19H23ClFN3O5 — CID 67925413

IUPAC7-[3-(aminomethyl)-3-hydroxypyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid;hydrochloride
SMILESCOc1c(N2CCC(O)(CN)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12.Cl
InChIInChI=1S/C19H22FN3O5.ClH/c1-28-17-14-11(16(24)12(18(25)26)7-23(14)10-2-3-10)6-13(20)15(17)22-5-4-19(27,8-21)9-22;/h6-7,10,27H,2-5,8-9,21H2,1H3,(H,25,26);1H
InChIKeyBRTCQAOYWRKGRL-UHFFFAOYSA-N
MW427.86 g/mol
LogP1.50
Rot. Bonds5

About 7-[3-(aminomethyl)-3-hydroxypyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid;hydrochloride

7-[3-(aminomethyl)-3-hydroxypyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid;hydrochloride (PubChem CID 67925413) has the molecular formula C19H23ClFN3O5 and a molecular weight of 427.86 g/mol. Its IUPAC name is 7-[3-(aminomethyl)-3-hydroxypyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name7-[3-(aminomethyl)-3-hydroxypyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid;hydrochloride
PubChem CID67925413
Molecular FormulaC19H23ClFN3O5
Molecular Weight427.86 g/mol
Exact Mass427.13
IUPAC Name7-[3-(aminomethyl)-3-hydroxypyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid;hydrochloride
SMILESCOc1c(N2CCC(O)(CN)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12.Cl
InChIInChI=1S/C19H22FN3O5.ClH/c1-28-17-14-11(16(24)12(18(25)26)7-23(14)10-2-3-10)6-13(20)15(17)22-5-4-19(27,8-21)9-22;/h6-7,10,27H,2-5,8-9,21H2,1H3,(H,25,26);1H
InChIKeyBRTCQAOYWRKGRL-UHFFFAOYSA-N
XLogP1.50
TPSA118.02 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.86
LogP ≤ 51.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 7-[3-(aminomethyl)-3-hydroxypyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid;hydrochloride with MolForge

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Related Compounds

7-[4-amino-4-(hydroxymethyl)piperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid;hydrochloride
CID 67800647
7-[1-(aminomethyl)-3-azabicyclo[3.1.1]heptan-3-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 139713281
1-cyclopropyl-6-fluoro-7-(4-hydroxypiperidin-1-yl)-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 10126388
7-[1-amino-5-(fluoromethyl)-3-azabicyclo[3.1.1]heptan-3-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 139713315
7-[3-(2-amino-1-fluoroethylidene)piperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 67311435
1-cyclopropyl-6-fluoro-8-methoxy-7-(1-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl)-4-oxoquinoline-3-carboxylic acid;hydrochloride
CID 167994020
7-[(3S)-3-aminopiperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 11047030
7-(4-carboxy-3,5-dimethylpiperidin-1-yl)-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 151154897
1-cyclopropyl-7-(3-ethyl-3-hydroxyazetidin-1-yl)-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 10067318
7-[(3S,4S)-4-amino-3-methylpiperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 69019025
1-cyclopropyl-6,8-difluoro-7-[3-hydroxy-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 19382235
7-[(4aR,7aR)-4a-amino-2,3,4,5,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 143021001

Frequently Asked Questions

What is the IUPAC name of 7-[3-(aminomethyl)-3-hydroxypyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid;hydrochloride?
The IUPAC name of 7-[3-(aminomethyl)-3-hydroxypyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid;hydrochloride (CID 67925413) is 7-[3-(aminomethyl)-3-hydroxypyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid;hydrochloride.
What is the SMILES notation for 7-[3-(aminomethyl)-3-hydroxypyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid;hydrochloride?
The canonical SMILES for 7-[3-(aminomethyl)-3-hydroxypyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid;hydrochloride is COc1c(N2CCC(O)(CN)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12.Cl.
What is the InChIKey of 7-[3-(aminomethyl)-3-hydroxypyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid;hydrochloride?
The InChIKey is BRTCQAOYWRKGRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN3O5.ClH/c1-28-17-14-11(16(24)12(18(25)26)7-23(14)10-2-3-10)6-13(20)15(17)22-5-4-19(27,8-21)9-22;/h6-7,10,27H,2-5,8-9,21H2,1H3,(H,25,26);1H.
What are the key properties of 7-[3-(aminomethyl)-3-hydroxypyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid;hydrochloride?
7-[3-(aminomethyl)-3-hydroxypyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid;hydrochloride has a molecular weight of 427.86 g/mol, XLogP of 1.50, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(aminomethyl)-3-hydroxypyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 67925413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).