7-[(3aS,7aS)-3a-amino-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-2-yl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-3-methylquinolin-4-one

C21H25F2N3O3 — CID 147125307

IUPAC7-[(3aS,7aS)-3a-amino-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-2-yl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-3-methylquinolin-4-one
SMILESCOc1c(N2C[C@@H]3CCOC[C@@]3(N)C2)c(F)cc2c(=O)c(C)cn([C@@H]3C[C@@H]3F)c12
InChIInChI=1S/C21H25F2N3O3/c1-11-7-26(16-6-14(16)22)17-13(19(11)27)5-15(23)18(20(17)28-2)25-8-12-3-4-29-10-21(12,24)9-25/h5,7,12,14,16H,3-4,6,8-10,24H2,1-2H3/t12-,14-,16+,21-/m0/s1
InChIKeyBPDUHAKODVZHCO-OQHWTSBZSA-N
MW405.45 g/mol
LogP2.29
Rot. Bonds3

About 7-[(3aS,7aS)-3a-amino-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-2-yl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-3-methylquinolin-4-one

7-[(3aS,7aS)-3a-amino-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-2-yl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-3-methylquinolin-4-one (PubChem CID 147125307) has the molecular formula C21H25F2N3O3 and a molecular weight of 405.45 g/mol. Its IUPAC name is 7-[(3aS,7aS)-3a-amino-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-2-yl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-3-methylquinolin-4-one.

Molecular Properties

Compound Name7-[(3aS,7aS)-3a-amino-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-2-yl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-3-methylquinolin-4-one
PubChem CID147125307
Molecular FormulaC21H25F2N3O3
Molecular Weight405.45 g/mol
Exact Mass405.19
IUPAC Name7-[(3aS,7aS)-3a-amino-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-2-yl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-3-methylquinolin-4-one
SMILESCOc1c(N2C[C@@H]3CCOC[C@@]3(N)C2)c(F)cc2c(=O)c(C)cn([C@@H]3C[C@@H]3F)c12
InChIInChI=1S/C21H25F2N3O3/c1-11-7-26(16-6-14(16)22)17-13(19(11)27)5-15(23)18(20(17)28-2)25-8-12-3-4-29-10-21(12,24)9-25/h5,7,12,14,16H,3-4,6,8-10,24H2,1-2H3/t12-,14-,16+,21-/m0/s1
InChIKeyBPDUHAKODVZHCO-OQHWTSBZSA-N
XLogP2.29
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 7-[(3aS,7aS)-3a-amino-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-2-yl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-3-methylquinolin-4-one with MolForge

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Related Compounds

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-[(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-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
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
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)-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
[1-[(3R)-1-[8-cyano-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-3-methyl-4-oxoquinolin-7-yl]pyrrolidin-3-yl]cyclopropyl]-methylazanide
CID 59306519
[7-[6a-(aminomethyl)-3,3a,4,6-tetrahydro-2H-furo[2,3-c]pyrrol-5-yl]-6,8-difluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxoquinolin-3-yl] hydrogen carbonate;hydrochloride
CID 67794470
7-[6a-(aminomethyl)-3,3a,4,6-tetrahydro-2H-furo[2,3-c]pyrrol-5-yl]-6,8-difluoro-1-(2-fluorocyclopropyl)-4-oxoquinoline-3-carboxylic acid;hydrochloride
CID 67805941
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-[(4S)-4-amino-6-azaspiro[2.6]nonan-6-yl]-6-fluoro-1-[(2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carbaldehyde
CID 142805109

Frequently Asked Questions

What is the IUPAC name of 7-[(3aS,7aS)-3a-amino-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-2-yl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-3-methylquinolin-4-one?
The IUPAC name of 7-[(3aS,7aS)-3a-amino-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-2-yl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-3-methylquinolin-4-one (CID 147125307) is 7-[(3aS,7aS)-3a-amino-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-2-yl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-3-methylquinolin-4-one.
What is the SMILES notation for 7-[(3aS,7aS)-3a-amino-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-2-yl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-3-methylquinolin-4-one?
The canonical SMILES for 7-[(3aS,7aS)-3a-amino-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-2-yl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-3-methylquinolin-4-one is COc1c(N2C[C@@H]3CCOC[C@@]3(N)C2)c(F)cc2c(=O)c(C)cn([C@@H]3C[C@@H]3F)c12.
What is the InChIKey of 7-[(3aS,7aS)-3a-amino-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-2-yl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-3-methylquinolin-4-one?
The InChIKey is BPDUHAKODVZHCO-OQHWTSBZSA-N. The full InChI is InChI=1S/C21H25F2N3O3/c1-11-7-26(16-6-14(16)22)17-13(19(11)27)5-15(23)18(20(17)28-2)25-8-12-3-4-29-10-21(12,24)9-25/h5,7,12,14,16H,3-4,6,8-10,24H2,1-2H3/t12-,14-,16+,21-/m0/s1.
What are the key properties of 7-[(3aS,7aS)-3a-amino-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-2-yl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-3-methylquinolin-4-one?
7-[(3aS,7aS)-3a-amino-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-2-yl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-3-methylquinolin-4-one has a molecular weight of 405.45 g/mol, XLogP of 2.29, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3aS,7aS)-3a-amino-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-2-yl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-3-methylquinolin-4-one is sourced from PubChem (CID 147125307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).