(2S)-6-[4-(1-ethylbenzimidazol-2-yl)piperidin-1-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

C27H27FN4O4 — CID 139225538

IUPAC(2S)-6-[4-(1-ethylbenzimidazol-2-yl)piperidin-1-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
SMILESCCn1c(C2CCN(c3c(F)cc4c(=O)c(C(=O)O)cn5c4c3OC[C@@H]5C)CC2)nc2ccccc21
InChIInChI=1S/C27H27FN4O4/c1-3-31-21-7-5-4-6-20(21)29-26(31)16-8-10-30(11-9-16)23-19(28)12-17-22-25(23)36-14-15(2)32(22)13-18(24(17)33)27(34)35/h4-7,12-13,15-16H,3,8-11,14H2,1-2H3,(H,34,35)/t15-/m0/s1
InChIKeyJXEKNVVBIQMWGH-HNNXBMFYSA-N
MW490.54 g/mol
LogP4.55
Rot. Bonds4

About (2S)-6-[4-(1-ethylbenzimidazol-2-yl)piperidin-1-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

(2S)-6-[4-(1-ethylbenzimidazol-2-yl)piperidin-1-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 (PubChem CID 139225538) has the molecular formula C27H27FN4O4 and a molecular weight of 490.54 g/mol. Its IUPAC name is (2S)-6-[4-(1-ethylbenzimidazol-2-yl)piperidin-1-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.

Molecular Properties

Compound Name(2S)-6-[4-(1-ethylbenzimidazol-2-yl)piperidin-1-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
PubChem CID139225538
Molecular FormulaC27H27FN4O4
Molecular Weight490.54 g/mol
Exact Mass490.20
IUPAC Name(2S)-6-[4-(1-ethylbenzimidazol-2-yl)piperidin-1-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
SMILESCCn1c(C2CCN(c3c(F)cc4c(=O)c(C(=O)O)cn5c4c3OC[C@@H]5C)CC2)nc2ccccc21
InChIInChI=1S/C27H27FN4O4/c1-3-31-21-7-5-4-6-20(21)29-26(31)16-8-10-30(11-9-16)23-19(28)12-17-22-25(23)36-14-15(2)32(22)13-18(24(17)33)27(34)35/h4-7,12-13,15-16H,3,8-11,14H2,1-2H3,(H,34,35)/t15-/m0/s1
InChIKeyJXEKNVVBIQMWGH-HNNXBMFYSA-N
XLogP4.55
TPSA89.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.54
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2S)-6-[4-(1-ethylbenzimidazol-2-yl)piperidin-1-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 with MolForge

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Launch Full Analysis

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)-6-[4-(1-ethylbenzimidazol-2-yl)piperidin-1-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?
The IUPAC name of (2S)-6-[4-(1-ethylbenzimidazol-2-yl)piperidin-1-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 139225538) is (2S)-6-[4-(1-ethylbenzimidazol-2-yl)piperidin-1-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.
What is the SMILES notation for (2S)-6-[4-(1-ethylbenzimidazol-2-yl)piperidin-1-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?
The canonical SMILES for (2S)-6-[4-(1-ethylbenzimidazol-2-yl)piperidin-1-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 is CCn1c(C2CCN(c3c(F)cc4c(=O)c(C(=O)O)cn5c4c3OC[C@@H]5C)CC2)nc2ccccc21.
What is the InChIKey of (2S)-6-[4-(1-ethylbenzimidazol-2-yl)piperidin-1-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?
The InChIKey is JXEKNVVBIQMWGH-HNNXBMFYSA-N. The full InChI is InChI=1S/C27H27FN4O4/c1-3-31-21-7-5-4-6-20(21)29-26(31)16-8-10-30(11-9-16)23-19(28)12-17-22-25(23)36-14-15(2)32(22)13-18(24(17)33)27(34)35/h4-7,12-13,15-16H,3,8-11,14H2,1-2H3,(H,34,35)/t15-/m0/s1.
What are the key properties of (2S)-6-[4-(1-ethylbenzimidazol-2-yl)piperidin-1-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?
(2S)-6-[4-(1-ethylbenzimidazol-2-yl)piperidin-1-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 has a molecular weight of 490.54 g/mol, XLogP of 4.55, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-[4-(1-ethylbenzimidazol-2-yl)piperidin-1-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 is sourced from PubChem (CID 139225538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).