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

C28H29FN4O4 — CID 139225540

IUPAC(2S)-7-fluoro-2-methyl-10-oxo-6-[4-(1-propan-2-ylbenzimidazol-2-yl)piperidin-1-yl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
SMILESCC(C)n1c(C2CCN(c3c(F)cc4c(=O)c(C(=O)O)cn5c4c3OC[C@@H]5C)CC2)nc2ccccc21
InChIInChI=1S/C28H29FN4O4/c1-15(2)33-22-7-5-4-6-21(22)30-27(33)17-8-10-31(11-9-17)24-20(29)12-18-23-26(24)37-14-16(3)32(23)13-19(25(18)34)28(35)36/h4-7,12-13,15-17H,8-11,14H2,1-3H3,(H,35,36)/t16-/m0/s1
InChIKeySOQBWQMVSZMYMW-INIZCTEOSA-N
MW504.56 g/mol
LogP5.11
Rot. Bonds4

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

(2S)-7-fluoro-2-methyl-10-oxo-6-[4-(1-propan-2-ylbenzimidazol-2-yl)piperidin-1-yl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid (PubChem CID 139225540) has the molecular formula C28H29FN4O4 and a molecular weight of 504.56 g/mol. Its IUPAC name is (2S)-7-fluoro-2-methyl-10-oxo-6-[4-(1-propan-2-ylbenzimidazol-2-yl)piperidin-1-yl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid.

Molecular Properties

Compound Name(2S)-7-fluoro-2-methyl-10-oxo-6-[4-(1-propan-2-ylbenzimidazol-2-yl)piperidin-1-yl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
PubChem CID139225540
Molecular FormulaC28H29FN4O4
Molecular Weight504.56 g/mol
Exact Mass504.22
IUPAC Name(2S)-7-fluoro-2-methyl-10-oxo-6-[4-(1-propan-2-ylbenzimidazol-2-yl)piperidin-1-yl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
SMILESCC(C)n1c(C2CCN(c3c(F)cc4c(=O)c(C(=O)O)cn5c4c3OC[C@@H]5C)CC2)nc2ccccc21
InChIInChI=1S/C28H29FN4O4/c1-15(2)33-22-7-5-4-6-21(22)30-27(33)17-8-10-31(11-9-17)24-20(29)12-18-23-26(24)37-14-16(3)32(23)13-19(25(18)34)28(35)36/h4-7,12-13,15-17H,8-11,14H2,1-3H3,(H,35,36)/t16-/m0/s1
InChIKeySOQBWQMVSZMYMW-INIZCTEOSA-N
XLogP5.11
TPSA89.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.56
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

R-71762
CID 456284
8-(Difluoromethoxy)-1-ethyl-6-fluoro-4-oxo-7-(4-pyrimidin-2-ylpiperazin-1-yl)quinoline-3-carboxylic acid
CID 469670
8-(Difluoromethoxy)-6-fluoro-1-methyl-4-oxo-7-(4-pyrimidin-2-ylpiperazin-1-yl)quinoline-3-carboxylic acid
CID 475928
(2S)-8-amino-7-fluoro-10-oxo-2-propan-2-yl-6-[2-(pyridin-2-ylamino)ethylamino]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
CID 56661674
(2R)-8-amino-7-fluoro-10-oxo-2-propan-2-yl-6-[2-(pyridin-2-ylamino)ethylamino]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
CID 56665084
8-(Difluoromethoxy)-6-fluoro-1-isopropyl-4-oxo-7-(4-pyrimidin-2-ylpiperazin-1-yl)quinoline-3-carboxylic acid
CID 475929
6-(2-carboxy-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-7-fluoro-2-methyl-8-nitro-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxylic acid
CID 24882688
8-amino-6-(2-carboxy-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
CID 44454276
6-(2-carboxy-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
CID 44454307
7-[4-[[(3Z)-3-(carbamoylhydrazono)-2-oxo-indolin-1-yl]methyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxo-quinoline-3-carboxylic acid
CID 136082797
7-[4-[[(3Z)-3-(carbamoylhydrazono)-5-fluoro-2-oxo-indolin-1-yl]methyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxo-quinoline-3-carboxylic acid
CID 136082808
7-[4-[(2E)-2-(1H-benzimidazol-2-ylhydrazinylidene)propyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 156013573

Frequently Asked Questions

What is the IUPAC name of (2S)-7-fluoro-2-methyl-10-oxo-6-[4-(1-propan-2-ylbenzimidazol-2-yl)piperidin-1-yl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid?
The IUPAC name of (2S)-7-fluoro-2-methyl-10-oxo-6-[4-(1-propan-2-ylbenzimidazol-2-yl)piperidin-1-yl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid (CID 139225540) is (2S)-7-fluoro-2-methyl-10-oxo-6-[4-(1-propan-2-ylbenzimidazol-2-yl)piperidin-1-yl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid.
What is the SMILES notation for (2S)-7-fluoro-2-methyl-10-oxo-6-[4-(1-propan-2-ylbenzimidazol-2-yl)piperidin-1-yl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid?
The canonical SMILES for (2S)-7-fluoro-2-methyl-10-oxo-6-[4-(1-propan-2-ylbenzimidazol-2-yl)piperidin-1-yl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid is CC(C)n1c(C2CCN(c3c(F)cc4c(=O)c(C(=O)O)cn5c4c3OC[C@@H]5C)CC2)nc2ccccc21.
What is the InChIKey of (2S)-7-fluoro-2-methyl-10-oxo-6-[4-(1-propan-2-ylbenzimidazol-2-yl)piperidin-1-yl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid?
The InChIKey is SOQBWQMVSZMYMW-INIZCTEOSA-N. The full InChI is InChI=1S/C28H29FN4O4/c1-15(2)33-22-7-5-4-6-21(22)30-27(33)17-8-10-31(11-9-17)24-20(29)12-18-23-26(24)37-14-16(3)32(23)13-19(25(18)34)28(35)36/h4-7,12-13,15-17H,8-11,14H2,1-3H3,(H,35,36)/t16-/m0/s1.
What are the key properties of (2S)-7-fluoro-2-methyl-10-oxo-6-[4-(1-propan-2-ylbenzimidazol-2-yl)piperidin-1-yl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid?
(2S)-7-fluoro-2-methyl-10-oxo-6-[4-(1-propan-2-ylbenzimidazol-2-yl)piperidin-1-yl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid has a molecular weight of 504.56 g/mol, XLogP of 5.11, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-7-fluoro-2-methyl-10-oxo-6-[4-(1-propan-2-ylbenzimidazol-2-yl)piperidin-1-yl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid is sourced from PubChem (CID 139225540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).