1-cyclopropyl-7-(1,6-dimethyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-c][1,2]oxazol-5-yl)-6,8-difluoro-4-oxoquinoline-3-carboxylic acid

C20H21F2N3O4 — CID 19969821

IUPAC1-cyclopropyl-7-(1,6-dimethyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-c][1,2]oxazol-5-yl)-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
SMILESCC1C2C(CON2C)CN1c1c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c2c1F
InChIInChI=1S/C20H21F2N3O4/c1-9-16-10(8-29-23(16)2)6-24(9)18-14(21)5-12-17(15(18)22)25(11-3-4-11)7-13(19(12)26)20(27)28/h5,7,9-11,16H,3-4,6,8H2,1-2H3,(H,27,28)
InChIKeyGBDDRWKUYZPKBL-UHFFFAOYSA-N
MW405.40 g/mol
LogP2.38
Rot. Bonds3

About 1-cyclopropyl-7-(1,6-dimethyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-c][1,2]oxazol-5-yl)-6,8-difluoro-4-oxoquinoline-3-carboxylic acid

1-cyclopropyl-7-(1,6-dimethyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-c][1,2]oxazol-5-yl)-6,8-difluoro-4-oxoquinoline-3-carboxylic acid (PubChem CID 19969821) has the molecular formula C20H21F2N3O4 and a molecular weight of 405.40 g/mol. Its IUPAC name is 1-cyclopropyl-7-(1,6-dimethyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-c][1,2]oxazol-5-yl)-6,8-difluoro-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-cyclopropyl-7-(1,6-dimethyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-c][1,2]oxazol-5-yl)-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
PubChem CID19969821
Molecular FormulaC20H21F2N3O4
Molecular Weight405.40 g/mol
Exact Mass405.15
IUPAC Name1-cyclopropyl-7-(1,6-dimethyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-c][1,2]oxazol-5-yl)-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
SMILESCC1C2C(CON2C)CN1c1c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c2c1F
InChIInChI=1S/C20H21F2N3O4/c1-9-16-10(8-29-23(16)2)6-24(9)18-14(21)5-12-17(15(18)22)25(11-3-4-11)7-13(19(12)26)20(27)28/h5,7,9-11,16H,3-4,6,8H2,1-2H3,(H,27,28)
InChIKeyGBDDRWKUYZPKBL-UHFFFAOYSA-N
XLogP2.38
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.40
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-cyclopropyl-7-(1,6-dimethyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-c][1,2]oxazol-5-yl)-6,8-difluoro-4-oxoquinoline-3-carboxylic acid with MolForge

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Related Compounds

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
1-cyclopropyl-6,8-difluoro-7-[2-(hydroxymethyl)-4-methylpiperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 22154683
1-cyclopropyl-7-[(2S,3S)-2-ethyl-3-hydroxyazetidin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 10090157
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-6,8-difluoro-7-(6-hydroxy-3-azabicyclo[3.2.0]heptan-3-yl)-4-oxoquinoline-3-carboxylic acid
CID 21475413
1-cyclopropyl-6,8-difluoro-7-hydroxy-4-oxoquinoline-3-carboxylic acid
CID 15636877
7-(3-amino-2,2-dimethylazetidin-1-yl)-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 10021592
1-cyclopropyl-6,8-difluoro-4-oxo-7-[3-[(2,2,2-trifluoroacetyl)amino]azetidin-1-yl]quinoline-3-carboxylic acid
CID 10455418
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
1-cyclopropyl-6,8-difluoro-7-(4-methylimidazol-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 14476717
[1-cyclopropyl-7-[(2R,3S)-3-(dimethylamino)-2-methylazetidin-1-yl]-6,8-difluoro-4-oxoquinolin-3-yl] hydrogen carbonate
CID 67797137
7-(4-amino-3,3-dimethylpyrrolidin-1-yl)-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 139625003

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-7-(1,6-dimethyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-c][1,2]oxazol-5-yl)-6,8-difluoro-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 1-cyclopropyl-7-(1,6-dimethyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-c][1,2]oxazol-5-yl)-6,8-difluoro-4-oxoquinoline-3-carboxylic acid (CID 19969821) is 1-cyclopropyl-7-(1,6-dimethyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-c][1,2]oxazol-5-yl)-6,8-difluoro-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 1-cyclopropyl-7-(1,6-dimethyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-c][1,2]oxazol-5-yl)-6,8-difluoro-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 1-cyclopropyl-7-(1,6-dimethyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-c][1,2]oxazol-5-yl)-6,8-difluoro-4-oxoquinoline-3-carboxylic acid is CC1C2C(CON2C)CN1c1c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c2c1F.
What is the InChIKey of 1-cyclopropyl-7-(1,6-dimethyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-c][1,2]oxazol-5-yl)-6,8-difluoro-4-oxoquinoline-3-carboxylic acid?
The InChIKey is GBDDRWKUYZPKBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2N3O4/c1-9-16-10(8-29-23(16)2)6-24(9)18-14(21)5-12-17(15(18)22)25(11-3-4-11)7-13(19(12)26)20(27)28/h5,7,9-11,16H,3-4,6,8H2,1-2H3,(H,27,28).
What are the key properties of 1-cyclopropyl-7-(1,6-dimethyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-c][1,2]oxazol-5-yl)-6,8-difluoro-4-oxoquinoline-3-carboxylic acid?
1-cyclopropyl-7-(1,6-dimethyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-c][1,2]oxazol-5-yl)-6,8-difluoro-4-oxoquinoline-3-carboxylic acid has a molecular weight of 405.40 g/mol, XLogP of 2.38, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-7-(1,6-dimethyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-c][1,2]oxazol-5-yl)-6,8-difluoro-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 19969821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).