7-[(3aS,6aR)-3a-amino-6,6-difluoro-3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylic acid

C21H21F4N3O4 — CID 67491131

IUPAC7-[(3aS,6aR)-3a-amino-6,6-difluoro-3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylic acid
SMILESCOc1c(N2C[C@H]3C(F)(F)CC[C@@]3(N)C2)c(F)cc2c(=O)c(C(=O)O)cn([C@@H]3C[C@@H]3F)c12
InChIInChI=1S/C21H21F4N3O4/c1-32-18-15-9(17(29)10(19(30)31)6-28(15)13-5-11(13)22)4-12(23)16(18)27-7-14-20(26,8-27)2-3-21(14,24)25/h4,6,11,13-14H,2-3,5,7-8,26H2,1H3,(H,30,31)/t11-,13+,14+,20+/m0/s1
InChIKeyXSNLWQKPPGKHHF-LUPJNAFFSA-N
MW455.41 g/mol
LogP2.69
Rot. Bonds4

About 7-[(3aS,6aR)-3a-amino-6,6-difluoro-3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylic acid

7-[(3aS,6aR)-3a-amino-6,6-difluoro-3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylic acid (PubChem CID 67491131) has the molecular formula C21H21F4N3O4 and a molecular weight of 455.41 g/mol. Its IUPAC name is 7-[(3aS,6aR)-3a-amino-6,6-difluoro-3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name7-[(3aS,6aR)-3a-amino-6,6-difluoro-3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylic acid
PubChem CID67491131
Molecular FormulaC21H21F4N3O4
Molecular Weight455.41 g/mol
Exact Mass455.15
IUPAC Name7-[(3aS,6aR)-3a-amino-6,6-difluoro-3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylic acid
SMILESCOc1c(N2C[C@H]3C(F)(F)CC[C@@]3(N)C2)c(F)cc2c(=O)c(C(=O)O)cn([C@@H]3C[C@@H]3F)c12
InChIInChI=1S/C21H21F4N3O4/c1-32-18-15-9(17(29)10(19(30)31)6-28(15)13-5-11(13)22)4-12(23)16(18)27-7-14-20(26,8-27)2-3-21(14,24)25/h4,6,11,13-14H,2-3,5,7-8,26H2,1H3,(H,30,31)/t11-,13+,14+,20+/m0/s1
InChIKeyXSNLWQKPPGKHHF-LUPJNAFFSA-N
XLogP2.69
TPSA97.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.41
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 7-[(3aS,6aR)-3a-amino-6,6-difluoro-3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylic acid with MolForge

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Related Compounds

7-[(1R,5S,6S)-1-amino-6-methyl-3-azabicyclo[3.2.0]heptan-3-yl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 67490864
7-[(3aS,6aR)-3a-amino-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 69173834
7-[(7S)-7-amino-5-azaspiro[2.4]heptan-5-yl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylic acid;hydrochloride
CID 10138233
bis(7-(7-amino-7-methyl-5-azaspiro[2.4]heptan-5-yl)-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylic acid);hydrochloride
CID 159620066
7-[(3aS,6aR)-6a-amino-3a-fluoro-3,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 67491048
6-fluoro-1-(2-fluorocyclopropyl)-8-methoxy-7-[7-methyl-7-(methylamino)-5-azaspiro[2.4]heptan-5-yl]-4-oxoquinoline-3-carboxylic acid
CID 143332510
7-[3-amino-4-(2-methoxyethyl)pyrrolidin-1-yl]-6-fluoro-1-(2-fluorocyclopropyl)-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 143715221
6-fluoro-1-[(1R)-2-fluorocyclopropyl]-8-methoxy-7-[(3R)-3-[1-(methylamino)cyclopropyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 163756332
7-[(3aS,6aR)-6,6-difluoro-3a-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methyl-4-oxoquinoline-3-carboxylic acid;ethyl 7-[(3aS,6aR)-6,6-difluoro-3a-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methyl-4-oxoquinoline-3-carboxylate
CID 160998721
7-(7-amino-7-methyl-5-azaspiro[2.4]heptan-5-yl)-6-fluoro-1-(2-fluorosulfanylcyclopropyl)-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 143332523
7-[(1S,5R,6R)-1-amino-6-methyl-3-azabicyclo[3.2.0]heptan-3-yl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylic acid;tert-butyl N-[(1S,5R,6R)-6-methyl-3-azabicyclo[3.2.0]heptan-1-yl]carbamate
CID 162204080
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-[(3aS,6aR)-3a-amino-6,6-difluoro-3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 7-[(3aS,6aR)-3a-amino-6,6-difluoro-3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylic acid (CID 67491131) is 7-[(3aS,6aR)-3a-amino-6,6-difluoro-3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 7-[(3aS,6aR)-3a-amino-6,6-difluoro-3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 7-[(3aS,6aR)-3a-amino-6,6-difluoro-3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylic acid is COc1c(N2C[C@H]3C(F)(F)CC[C@@]3(N)C2)c(F)cc2c(=O)c(C(=O)O)cn([C@@H]3C[C@@H]3F)c12.
What is the InChIKey of 7-[(3aS,6aR)-3a-amino-6,6-difluoro-3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylic acid?
The InChIKey is XSNLWQKPPGKHHF-LUPJNAFFSA-N. The full InChI is InChI=1S/C21H21F4N3O4/c1-32-18-15-9(17(29)10(19(30)31)6-28(15)13-5-11(13)22)4-12(23)16(18)27-7-14-20(26,8-27)2-3-21(14,24)25/h4,6,11,13-14H,2-3,5,7-8,26H2,1H3,(H,30,31)/t11-,13+,14+,20+/m0/s1.
What are the key properties of 7-[(3aS,6aR)-3a-amino-6,6-difluoro-3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylic acid?
7-[(3aS,6aR)-3a-amino-6,6-difluoro-3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylic acid has a molecular weight of 455.41 g/mol, XLogP of 2.69, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3aS,6aR)-3a-amino-6,6-difluoro-3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 67491131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).