7-[(3aR,4S,7aS)-4-amino-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid

C21H23F2N3O3 — CID 14988966

IUPAC7-[(3aR,4S,7aS)-4-amino-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
SMILESN[C@H]1CCC[C@H]2[C@@H]1CCN2c1c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c2c1F
InChIInChI=1S/C21H23F2N3O3/c22-14-8-12-18(26(10-4-5-10)9-13(20(12)27)21(28)29)17(23)19(14)25-7-6-11-15(24)2-1-3-16(11)25/h8-11,15-16H,1-7,24H2,(H,28,29)/t11-,15+,16+/m1/s1
InChIKeyZSRNRTXUYZQKMQ-RLCCDNCMSA-N
MW403.43 g/mol
LogP3.02
Rot. Bonds3

About 7-[(3aR,4S,7aS)-4-amino-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid

7-[(3aR,4S,7aS)-4-amino-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid (PubChem CID 14988966) has the molecular formula C21H23F2N3O3 and a molecular weight of 403.43 g/mol. Its IUPAC name is 7-[(3aR,4S,7aS)-4-amino-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name7-[(3aR,4S,7aS)-4-amino-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
PubChem CID14988966
Molecular FormulaC21H23F2N3O3
Molecular Weight403.43 g/mol
Exact Mass403.17
IUPAC Name7-[(3aR,4S,7aS)-4-amino-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
SMILESN[C@H]1CCC[C@H]2[C@@H]1CCN2c1c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c2c1F
InChIInChI=1S/C21H23F2N3O3/c22-14-8-12-18(26(10-4-5-10)9-13(20(12)27)21(28)29)17(23)19(14)25-7-6-11-15(24)2-1-3-16(11)25/h8-11,15-16H,1-7,24H2,(H,28,29)/t11-,15+,16+/m1/s1
InChIKeyZSRNRTXUYZQKMQ-RLCCDNCMSA-N
XLogP3.02
TPSA88.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.43
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 7-[(3aR,4S,7aS)-4-amino-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

(14R,15R)-14-amino-3-cyclopropyl-9-fluoro-17-methyl-6-oxo-3,11,17-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1,4,7,9-tetraene-5-carboxylic acid
CID 70953231
7-[(3R,3aR,6aS)-3-amino-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 139791910
6-amino-12-cyclopropyl-18-fluoro-15-oxo-9-thia-2,12-diazatetracyclo[8.8.0.02,7.011,16]octadeca-1(18),10,13,16-tetraene-14-carboxylic acid
CID 75602963
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-(3-amino-2,2-dimethylazetidin-1-yl)-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 10021592
1-cyclopropyl-7-[(2S,3S)-2-ethyl-3-hydroxyazetidin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 10090157
1-cyclopropyl-6,8-difluoro-7-hydroxy-4-oxoquinoline-3-carboxylic acid
CID 15636877
1-cyclopropyl-6,8-difluoro-7-[2-(hydroxymethyl)-4-methylpiperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 22154683
7-[(2S,3R)-2-amino-5-azaspiro[2.4]heptan-5-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 67881068
7-(4-amino-3,3-dimethylpyrrolidin-1-yl)-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 139625003
7-[(1R,5S,6S)-6-amino-1-methyl-3-azabicyclo[3.2.0]heptan-3-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 22879472
1-cyclopropyl-6,8-difluoro-7-(4-methylimidazol-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 14476717

Frequently Asked Questions

What is the IUPAC name of 7-[(3aR,4S,7aS)-4-amino-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 7-[(3aR,4S,7aS)-4-amino-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid (CID 14988966) is 7-[(3aR,4S,7aS)-4-amino-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 7-[(3aR,4S,7aS)-4-amino-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 7-[(3aR,4S,7aS)-4-amino-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid is N[C@H]1CCC[C@H]2[C@@H]1CCN2c1c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c2c1F.
What is the InChIKey of 7-[(3aR,4S,7aS)-4-amino-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid?
The InChIKey is ZSRNRTXUYZQKMQ-RLCCDNCMSA-N. The full InChI is InChI=1S/C21H23F2N3O3/c22-14-8-12-18(26(10-4-5-10)9-13(20(12)27)21(28)29)17(23)19(14)25-7-6-11-15(24)2-1-3-16(11)25/h8-11,15-16H,1-7,24H2,(H,28,29)/t11-,15+,16+/m1/s1.
What are the key properties of 7-[(3aR,4S,7aS)-4-amino-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid?
7-[(3aR,4S,7aS)-4-amino-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid has a molecular weight of 403.43 g/mol, XLogP of 3.02, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3aR,4S,7aS)-4-amino-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 14988966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).