(2S)-7-fluoro-2-methyl-6-(1-methyl-1,8-diazaspiro[4.5]decan-8-yl)-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylic acid

C22H26FN3O4 — CID 135369612

IUPAC(2S)-7-fluoro-2-methyl-6-(1-methyl-1,8-diazaspiro[4.5]decan-8-yl)-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylic acid
SMILESC[C@H]1COc2c(N3CCC4(CCCN4C)CC3)c(F)cc3cc(C(=O)O)c(=O)n1c23
InChIInChI=1S/C22H26FN3O4/c1-13-12-30-19-17-14(10-15(21(28)29)20(27)26(13)17)11-16(23)18(19)25-8-5-22(6-9-25)4-3-7-24(22)2/h10-11,13H,3-9,12H2,1-2H3,(H,28,29)/t13-/m0/s1
InChIKeyTTZAYMSYELNSJA-ZDUSSCGKSA-N
MW415.47 g/mol
LogP2.86
Rot. Bonds2

About (2S)-7-fluoro-2-methyl-6-(1-methyl-1,8-diazaspiro[4.5]decan-8-yl)-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylic acid

(2S)-7-fluoro-2-methyl-6-(1-methyl-1,8-diazaspiro[4.5]decan-8-yl)-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylic acid (PubChem CID 135369612) has the molecular formula C22H26FN3O4 and a molecular weight of 415.47 g/mol. Its IUPAC name is (2S)-7-fluoro-2-methyl-6-(1-methyl-1,8-diazaspiro[4.5]decan-8-yl)-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylic acid.

Molecular Properties

Compound Name(2S)-7-fluoro-2-methyl-6-(1-methyl-1,8-diazaspiro[4.5]decan-8-yl)-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylic acid
PubChem CID135369612
Molecular FormulaC22H26FN3O4
Molecular Weight415.47 g/mol
Exact Mass415.19
IUPAC Name(2S)-7-fluoro-2-methyl-6-(1-methyl-1,8-diazaspiro[4.5]decan-8-yl)-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylic acid
SMILESC[C@H]1COc2c(N3CCC4(CCCN4C)CC3)c(F)cc3cc(C(=O)O)c(=O)n1c23
InChIInChI=1S/C22H26FN3O4/c1-13-12-30-19-17-14(10-15(21(28)29)20(27)26(13)17)11-16(23)18(19)25-8-5-22(6-9-25)4-3-7-24(22)2/h10-11,13H,3-9,12H2,1-2H3,(H,28,29)/t13-/m0/s1
InChIKeyTTZAYMSYELNSJA-ZDUSSCGKSA-N
XLogP2.86
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S)-7-fluoro-2-methyl-6-(1-methyl-1,8-diazaspiro[4.5]decan-8-yl)-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-7-fluoro-2-methyl-6-(1-methyl-1,8-diazaspiro[4.5]decan-8-yl)-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylic acid?
The IUPAC name of (2S)-7-fluoro-2-methyl-6-(1-methyl-1,8-diazaspiro[4.5]decan-8-yl)-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylic acid (CID 135369612) is (2S)-7-fluoro-2-methyl-6-(1-methyl-1,8-diazaspiro[4.5]decan-8-yl)-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylic acid.
What is the SMILES notation for (2S)-7-fluoro-2-methyl-6-(1-methyl-1,8-diazaspiro[4.5]decan-8-yl)-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylic acid?
The canonical SMILES for (2S)-7-fluoro-2-methyl-6-(1-methyl-1,8-diazaspiro[4.5]decan-8-yl)-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylic acid is C[C@H]1COc2c(N3CCC4(CCCN4C)CC3)c(F)cc3cc(C(=O)O)c(=O)n1c23.
What is the InChIKey of (2S)-7-fluoro-2-methyl-6-(1-methyl-1,8-diazaspiro[4.5]decan-8-yl)-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylic acid?
The InChIKey is TTZAYMSYELNSJA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H26FN3O4/c1-13-12-30-19-17-14(10-15(21(28)29)20(27)26(13)17)11-16(23)18(19)25-8-5-22(6-9-25)4-3-7-24(22)2/h10-11,13H,3-9,12H2,1-2H3,(H,28,29)/t13-/m0/s1.
What are the key properties of (2S)-7-fluoro-2-methyl-6-(1-methyl-1,8-diazaspiro[4.5]decan-8-yl)-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylic acid?
(2S)-7-fluoro-2-methyl-6-(1-methyl-1,8-diazaspiro[4.5]decan-8-yl)-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylic acid has a molecular weight of 415.47 g/mol, XLogP of 2.86, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-7-fluoro-2-methyl-6-(1-methyl-1,8-diazaspiro[4.5]decan-8-yl)-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylic acid is sourced from PubChem (CID 135369612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).