7-[(4R)-4-(aminomethyl)-1,3,3a,4,5,7a-hexahydroisoindol-2-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid

C22H23F2N3O3 — CID 54447255

IUPAC7-[(4R)-4-(aminomethyl)-1,3,3a,4,5,7a-hexahydroisoindol-2-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
SMILESNC[C@@H]1CC=CC2CN(c3c(F)cc4c(=O)c(C(=O)O)cn(C5CC5)c4c3F)CC21
InChIInChI=1S/C22H23F2N3O3/c23-17-6-14-19(27(13-4-5-13)10-16(21(14)28)22(29)30)18(24)20(17)26-8-12-3-1-2-11(7-25)15(12)9-26/h1,3,6,10-13,15H,2,4-5,7-9,25H2,(H,29,30)/t11-,12?,15?/m0/s1
InChIKeyWSJWZKMJHGTWEJ-BZUNDVKYSA-N
MW415.44 g/mol
LogP2.90
Rot. Bonds4

About 7-[(4R)-4-(aminomethyl)-1,3,3a,4,5,7a-hexahydroisoindol-2-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid

7-[(4R)-4-(aminomethyl)-1,3,3a,4,5,7a-hexahydroisoindol-2-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid (PubChem CID 54447255) has the molecular formula C22H23F2N3O3 and a molecular weight of 415.44 g/mol. Its IUPAC name is 7-[(4R)-4-(aminomethyl)-1,3,3a,4,5,7a-hexahydroisoindol-2-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name7-[(4R)-4-(aminomethyl)-1,3,3a,4,5,7a-hexahydroisoindol-2-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
PubChem CID54447255
Molecular FormulaC22H23F2N3O3
Molecular Weight415.44 g/mol
Exact Mass415.17
IUPAC Name7-[(4R)-4-(aminomethyl)-1,3,3a,4,5,7a-hexahydroisoindol-2-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
SMILESNC[C@@H]1CC=CC2CN(c3c(F)cc4c(=O)c(C(=O)O)cn(C5CC5)c4c3F)CC21
InChIInChI=1S/C22H23F2N3O3/c23-17-6-14-19(27(13-4-5-13)10-16(21(14)28)22(29)30)18(24)20(17)26-8-12-3-1-2-11(7-25)15(12)9-26/h1,3,6,10-13,15H,2,4-5,7-9,25H2,(H,29,30)/t11-,12?,15?/m0/s1
InChIKeyWSJWZKMJHGTWEJ-BZUNDVKYSA-N
XLogP2.90
TPSA88.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.44
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 7-[(4R)-4-(aminomethyl)-1,3,3a,4,5,7a-hexahydroisoindol-2-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

[7-(4-amino-1,3,3a,4,5,7a-hexahydroisoindol-2-yl)-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-3-yl] hydrogen carbonate
CID 67757931
6-[4-(aminomethyl)-1,3,3a,4,5,7a-hexahydroisoindol-2-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1,2-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
CID 67769692
1-cyclopropyl-6,8-difluoro-7-(6-hydroxy-3-azabicyclo[3.2.0]heptan-3-yl)-4-oxoquinoline-3-carboxylic acid
CID 21475413
7-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 143715301
7-(4-amino-1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 10341649
7-(4-amino-3,3-dimethylpyrrolidin-1-yl)-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 139625003
1-cyclopropyl-7-(1-ethoxycarbonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl)-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 15070070
7-(3-amino-2,2-dimethylazetidin-1-yl)-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 10021592
7-[(2S,3R)-2-amino-5-azaspiro[2.4]heptan-5-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 67881068
1-cyclopropyl-7-(3-ethyl-3-hydroxyazetidin-1-yl)-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 10067318
5-amino-1-cyclopropyl-6,8-difluoro-7-[4-(methylamino)-1,3,3a,4,5,7a-hexahydroisoindol-2-yl]-4-oxoquinoline-3-carboxylic acid
CID 54259058
1-cyclopropyl-6,8-difluoro-4-oxo-7-[3-[(2,2,2-trifluoroacetyl)amino]azetidin-1-yl]quinoline-3-carboxylic acid
CID 10455418

Frequently Asked Questions

What is the IUPAC name of 7-[(4R)-4-(aminomethyl)-1,3,3a,4,5,7a-hexahydroisoindol-2-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 7-[(4R)-4-(aminomethyl)-1,3,3a,4,5,7a-hexahydroisoindol-2-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid (CID 54447255) is 7-[(4R)-4-(aminomethyl)-1,3,3a,4,5,7a-hexahydroisoindol-2-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 7-[(4R)-4-(aminomethyl)-1,3,3a,4,5,7a-hexahydroisoindol-2-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 7-[(4R)-4-(aminomethyl)-1,3,3a,4,5,7a-hexahydroisoindol-2-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid is NC[C@@H]1CC=CC2CN(c3c(F)cc4c(=O)c(C(=O)O)cn(C5CC5)c4c3F)CC21.
What is the InChIKey of 7-[(4R)-4-(aminomethyl)-1,3,3a,4,5,7a-hexahydroisoindol-2-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid?
The InChIKey is WSJWZKMJHGTWEJ-BZUNDVKYSA-N. The full InChI is InChI=1S/C22H23F2N3O3/c23-17-6-14-19(27(13-4-5-13)10-16(21(14)28)22(29)30)18(24)20(17)26-8-12-3-1-2-11(7-25)15(12)9-26/h1,3,6,10-13,15H,2,4-5,7-9,25H2,(H,29,30)/t11-,12?,15?/m0/s1.
What are the key properties of 7-[(4R)-4-(aminomethyl)-1,3,3a,4,5,7a-hexahydroisoindol-2-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid?
7-[(4R)-4-(aminomethyl)-1,3,3a,4,5,7a-hexahydroisoindol-2-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid has a molecular weight of 415.44 g/mol, XLogP of 2.90, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4R)-4-(aminomethyl)-1,3,3a,4,5,7a-hexahydroisoindol-2-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 54447255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).