7-[1-(aminomethyl)-3-azabicyclo[3.1.1]heptan-3-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid

C21H24FN3O4 — CID 139713281

IUPAC7-[1-(aminomethyl)-3-azabicyclo[3.1.1]heptan-3-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
SMILESCOc1c(N2CC3CC(CN)(C3)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12
InChIInChI=1S/C21H24FN3O4/c1-29-19-16-13(18(26)14(20(27)28)8-25(16)12-2-3-12)4-15(22)17(19)24-7-11-5-21(6-11,9-23)10-24/h4,8,11-12H,2-3,5-7,9-10,23H2,1H3,(H,27,28)
InChIKeyLLOVUZBTNTYPOJ-UHFFFAOYSA-N
MW401.44 g/mol
LogP2.36
Rot. Bonds5

About 7-[1-(aminomethyl)-3-azabicyclo[3.1.1]heptan-3-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid

7-[1-(aminomethyl)-3-azabicyclo[3.1.1]heptan-3-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid (PubChem CID 139713281) has the molecular formula C21H24FN3O4 and a molecular weight of 401.44 g/mol. Its IUPAC name is 7-[1-(aminomethyl)-3-azabicyclo[3.1.1]heptan-3-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name7-[1-(aminomethyl)-3-azabicyclo[3.1.1]heptan-3-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
PubChem CID139713281
Molecular FormulaC21H24FN3O4
Molecular Weight401.44 g/mol
Exact Mass401.18
IUPAC Name7-[1-(aminomethyl)-3-azabicyclo[3.1.1]heptan-3-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
SMILESCOc1c(N2CC3CC(CN)(C3)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12
InChIInChI=1S/C21H24FN3O4/c1-29-19-16-13(18(26)14(20(27)28)8-25(16)12-2-3-12)4-15(22)17(19)24-7-11-5-21(6-11,9-23)10-24/h4,8,11-12H,2-3,5-7,9-10,23H2,1H3,(H,27,28)
InChIKeyLLOVUZBTNTYPOJ-UHFFFAOYSA-N
XLogP2.36
TPSA97.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.44
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 7-[1-(aminomethyl)-3-azabicyclo[3.1.1]heptan-3-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid with MolForge

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Related Compounds

7-[3-(aminomethyl)-3-hydroxypyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid;hydrochloride
CID 67925413
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
1-cyclopropyl-6-fluoro-7-(4-hydroxypiperidin-1-yl)-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 10126388
7-[4-amino-4-(hydroxymethyl)piperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid;hydrochloride
CID 67800647
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
7-[(3S,4S)-4-amino-3-methylpiperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 69019025
7-(7a-amino-2,3,4,4a,5,7-hexahydro-1H-pyrrolo[3,4-b]pyridin-6-yl)-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 143673066
1-cyclopropyl-6-fluoro-8-methoxy-4-oxo-7-[(7S)-7-[(2,2,2-trifluoroacetyl)amino]-5-azaspiro[2.4]heptan-5-yl]quinoline-3-carboxylic acid
CID 139645936
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
1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid;hydrobromide
CID 140541872
1-cyclopropyl-6-fluoro-7-(4-hydroxy-3-methylpiperazin-1-yl)-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 54771817

Frequently Asked Questions

What is the IUPAC name of 7-[1-(aminomethyl)-3-azabicyclo[3.1.1]heptan-3-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 7-[1-(aminomethyl)-3-azabicyclo[3.1.1]heptan-3-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid (CID 139713281) is 7-[1-(aminomethyl)-3-azabicyclo[3.1.1]heptan-3-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 7-[1-(aminomethyl)-3-azabicyclo[3.1.1]heptan-3-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 7-[1-(aminomethyl)-3-azabicyclo[3.1.1]heptan-3-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid is COc1c(N2CC3CC(CN)(C3)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12.
What is the InChIKey of 7-[1-(aminomethyl)-3-azabicyclo[3.1.1]heptan-3-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid?
The InChIKey is LLOVUZBTNTYPOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN3O4/c1-29-19-16-13(18(26)14(20(27)28)8-25(16)12-2-3-12)4-15(22)17(19)24-7-11-5-21(6-11,9-23)10-24/h4,8,11-12H,2-3,5-7,9-10,23H2,1H3,(H,27,28).
What are the key properties of 7-[1-(aminomethyl)-3-azabicyclo[3.1.1]heptan-3-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid?
7-[1-(aminomethyl)-3-azabicyclo[3.1.1]heptan-3-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid has a molecular weight of 401.44 g/mol, XLogP of 2.36, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[1-(aminomethyl)-3-azabicyclo[3.1.1]heptan-3-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 139713281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).