7-[(3aR,6S,6aR)-6-amino-2-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid

C21H24FN3O5 — CID 57005912

IUPAC7-[(3aR,6S,6aR)-6-amino-2-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
SMILESCOc1c(N2C[C@H](N)[C@H]3OC(C)C[C@H]32)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12
InChIInChI=1S/C21H24FN3O5/c1-9-5-15-19(30-9)14(23)8-25(15)17-13(22)6-11-16(20(17)29-2)24(10-3-4-10)7-12(18(11)26)21(27)28/h6-7,9-10,14-15,19H,3-5,8,23H2,1-2H3,(H,27,28)/t9?,14-,15+,19+/m0/s1
InChIKeyQGJVJZDHGUHYEJ-GMYJJRCRSA-N
MW417.44 g/mol
LogP1.88
Rot. Bonds4

About 7-[(3aR,6S,6aR)-6-amino-2-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid

7-[(3aR,6S,6aR)-6-amino-2-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid (PubChem CID 57005912) has the molecular formula C21H24FN3O5 and a molecular weight of 417.44 g/mol. Its IUPAC name is 7-[(3aR,6S,6aR)-6-amino-2-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name7-[(3aR,6S,6aR)-6-amino-2-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
PubChem CID57005912
Molecular FormulaC21H24FN3O5
Molecular Weight417.44 g/mol
Exact Mass417.17
IUPAC Name7-[(3aR,6S,6aR)-6-amino-2-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
SMILESCOc1c(N2C[C@H](N)[C@H]3OC(C)C[C@H]32)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12
InChIInChI=1S/C21H24FN3O5/c1-9-5-15-19(30-9)14(23)8-25(15)17-13(22)6-11-16(20(17)29-2)24(10-3-4-10)7-12(18(11)26)21(27)28/h6-7,9-10,14-15,19H,3-5,8,23H2,1-2H3,(H,27,28)/t9?,14-,15+,19+/m0/s1
InChIKeyQGJVJZDHGUHYEJ-GMYJJRCRSA-N
XLogP1.88
TPSA107.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.44
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 7-[(3aR,6S,6aR)-6-amino-2-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

7-[(3S,4S)-4-amino-3-methylpiperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 69019025
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
1-cyclopropyl-6-fluoro-7-(4-hydroxypiperidin-1-yl)-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 10126388
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
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
7-[(3aR,6S,6aR)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 57234013
boric acid;1-cyclopropyl-6,7-difluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 66924300
7-[(4aS,7aS)-3,4,4a,5,7,7a-hexahydropyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 156699670
7-[4-amino-4-(hydroxymethyl)piperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid;hydrochloride
CID 67800647
1-cyclopropyl-6-fluoro-8-methoxy-7-[3-(methylamino)piperidin-1-yl]-4-oxoquinoline-3-carboxylic acid;dihydrate
CID 6918202

Frequently Asked Questions

What is the IUPAC name of 7-[(3aR,6S,6aR)-6-amino-2-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 7-[(3aR,6S,6aR)-6-amino-2-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid (CID 57005912) is 7-[(3aR,6S,6aR)-6-amino-2-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 7-[(3aR,6S,6aR)-6-amino-2-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 7-[(3aR,6S,6aR)-6-amino-2-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid is COc1c(N2C[C@H](N)[C@H]3OC(C)C[C@H]32)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12.
What is the InChIKey of 7-[(3aR,6S,6aR)-6-amino-2-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid?
The InChIKey is QGJVJZDHGUHYEJ-GMYJJRCRSA-N. The full InChI is InChI=1S/C21H24FN3O5/c1-9-5-15-19(30-9)14(23)8-25(15)17-13(22)6-11-16(20(17)29-2)24(10-3-4-10)7-12(18(11)26)21(27)28/h6-7,9-10,14-15,19H,3-5,8,23H2,1-2H3,(H,27,28)/t9?,14-,15+,19+/m0/s1.
What are the key properties of 7-[(3aR,6S,6aR)-6-amino-2-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid?
7-[(3aR,6S,6aR)-6-amino-2-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid has a molecular weight of 417.44 g/mol, XLogP of 1.88, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3aR,6S,6aR)-6-amino-2-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 57005912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).