(2S)-6-fluoro-2-methyl-5-[(3R)-3-methylpiperazin-1-yl]-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxylic acid

C18H20FN3O3 — CID 18649749

IUPAC(2S)-6-fluoro-2-methyl-5-[(3R)-3-methylpiperazin-1-yl]-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxylic acid
SMILESC[C@@H]1CN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2C[C@@H]4C)CCN1
InChIInChI=1S/C18H20FN3O3/c1-9-7-21(4-3-20-9)16-11-5-10(2)22-8-13(18(24)25)17(23)12(15(11)22)6-14(16)19/h6,8-10,20H,3-5,7H2,1-2H3,(H,24,25)/t9-,10+/m1/s1
InChIKeyZVQKNJPYWLTODW-ZJUUUORDSA-N
MW345.37 g/mol
LogP1.75
Rot. Bonds2

About (2S)-6-fluoro-2-methyl-5-[(3R)-3-methylpiperazin-1-yl]-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxylic acid

(2S)-6-fluoro-2-methyl-5-[(3R)-3-methylpiperazin-1-yl]-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxylic acid (PubChem CID 18649749) has the molecular formula C18H20FN3O3 and a molecular weight of 345.37 g/mol. Its IUPAC name is (2S)-6-fluoro-2-methyl-5-[(3R)-3-methylpiperazin-1-yl]-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxylic acid.

Molecular Properties

Compound Name(2S)-6-fluoro-2-methyl-5-[(3R)-3-methylpiperazin-1-yl]-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxylic acid
PubChem CID18649749
Molecular FormulaC18H20FN3O3
Molecular Weight345.37 g/mol
Exact Mass345.15
IUPAC Name(2S)-6-fluoro-2-methyl-5-[(3R)-3-methylpiperazin-1-yl]-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxylic acid
SMILESC[C@@H]1CN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2C[C@@H]4C)CCN1
InChIInChI=1S/C18H20FN3O3/c1-9-7-21(4-3-20-9)16-11-5-10(2)22-8-13(18(24)25)17(23)12(15(11)22)6-14(16)19/h6,8-10,20H,3-5,7H2,1-2H3,(H,24,25)/t9-,10+/m1/s1
InChIKeyZVQKNJPYWLTODW-ZJUUUORDSA-N
XLogP1.75
TPSA74.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.37
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-6-fluoro-2-methyl-5-[(3R)-3-methylpiperazin-1-yl]-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxylic acid?
The IUPAC name of (2S)-6-fluoro-2-methyl-5-[(3R)-3-methylpiperazin-1-yl]-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxylic acid (CID 18649749) is (2S)-6-fluoro-2-methyl-5-[(3R)-3-methylpiperazin-1-yl]-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxylic acid.
What is the SMILES notation for (2S)-6-fluoro-2-methyl-5-[(3R)-3-methylpiperazin-1-yl]-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxylic acid?
The canonical SMILES for (2S)-6-fluoro-2-methyl-5-[(3R)-3-methylpiperazin-1-yl]-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxylic acid is C[C@@H]1CN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2C[C@@H]4C)CCN1.
What is the InChIKey of (2S)-6-fluoro-2-methyl-5-[(3R)-3-methylpiperazin-1-yl]-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxylic acid?
The InChIKey is ZVQKNJPYWLTODW-ZJUUUORDSA-N. The full InChI is InChI=1S/C18H20FN3O3/c1-9-7-21(4-3-20-9)16-11-5-10(2)22-8-13(18(24)25)17(23)12(15(11)22)6-14(16)19/h6,8-10,20H,3-5,7H2,1-2H3,(H,24,25)/t9-,10+/m1/s1.
What are the key properties of (2S)-6-fluoro-2-methyl-5-[(3R)-3-methylpiperazin-1-yl]-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxylic acid?
(2S)-6-fluoro-2-methyl-5-[(3R)-3-methylpiperazin-1-yl]-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxylic acid has a molecular weight of 345.37 g/mol, XLogP of 1.75, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-fluoro-2-methyl-5-[(3R)-3-methylpiperazin-1-yl]-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxylic acid is sourced from PubChem (CID 18649749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).