(2S)-5-[11-(1-cyano-2-methylpropan-2-yl)-10-(4-fluoro-3-methoxyphenyl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]oxane-2-carboxylic acid

C26H26FN5O4 — CID 166782676

IUPAC(2S)-5-[11-(1-cyano-2-methylpropan-2-yl)-10-(4-fluoro-3-methoxyphenyl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]oxane-2-carboxylic acid
SMILESCOc1cc(-n2c(C(C)(C)CC#N)c(C3CC[C@@H](C(=O)O)OC3)c3nc4[nH]ncc4cc32)ccc1F
InChIInChI=1S/C26H26FN5O4/c1-26(2,8-9-28)23-21(14-4-7-19(25(33)34)36-13-14)22-18(10-15-12-29-31-24(15)30-22)32(23)16-5-6-17(27)20(11-16)35-3/h5-6,10-12,14,19H,4,7-8,13H2,1-3H3,(H,33,34)(H,29,30,31)/t14?,19-/m0/s1
InChIKeyGUAWYQGAQIXFGW-PKDNWHCCSA-N
MW491.52 g/mol
LogP4.59
Rot. Bonds6

About (2S)-5-[11-(1-cyano-2-methylpropan-2-yl)-10-(4-fluoro-3-methoxyphenyl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]oxane-2-carboxylic acid

(2S)-5-[11-(1-cyano-2-methylpropan-2-yl)-10-(4-fluoro-3-methoxyphenyl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]oxane-2-carboxylic acid (PubChem CID 166782676) has the molecular formula C26H26FN5O4 and a molecular weight of 491.52 g/mol. Its IUPAC name is (2S)-5-[11-(1-cyano-2-methylpropan-2-yl)-10-(4-fluoro-3-methoxyphenyl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]oxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-5-[11-(1-cyano-2-methylpropan-2-yl)-10-(4-fluoro-3-methoxyphenyl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]oxane-2-carboxylic acid
PubChem CID166782676
Molecular FormulaC26H26FN5O4
Molecular Weight491.52 g/mol
Exact Mass491.20
IUPAC Name(2S)-5-[11-(1-cyano-2-methylpropan-2-yl)-10-(4-fluoro-3-methoxyphenyl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]oxane-2-carboxylic acid
SMILESCOc1cc(-n2c(C(C)(C)CC#N)c(C3CC[C@@H](C(=O)O)OC3)c3nc4[nH]ncc4cc32)ccc1F
InChIInChI=1S/C26H26FN5O4/c1-26(2,8-9-28)23-21(14-4-7-19(25(33)34)36-13-14)22-18(10-15-12-29-31-24(15)30-22)32(23)16-5-6-17(27)20(11-16)35-3/h5-6,10-12,14,19H,4,7-8,13H2,1-3H3,(H,33,34)(H,29,30,31)/t14?,19-/m0/s1
InChIKeyGUAWYQGAQIXFGW-PKDNWHCCSA-N
XLogP4.59
TPSA126.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.52
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S)-5-[11-(1-cyano-2-methylpropan-2-yl)-10-(4-fluoro-3-methoxyphenyl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]oxane-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-5-[11-(1-cyano-2-methylpropan-2-yl)-10-(4-fluoro-3-methoxyphenyl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]oxane-2-carboxylic acid?
The IUPAC name of (2S)-5-[11-(1-cyano-2-methylpropan-2-yl)-10-(4-fluoro-3-methoxyphenyl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]oxane-2-carboxylic acid (CID 166782676) is (2S)-5-[11-(1-cyano-2-methylpropan-2-yl)-10-(4-fluoro-3-methoxyphenyl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]oxane-2-carboxylic acid.
What is the SMILES notation for (2S)-5-[11-(1-cyano-2-methylpropan-2-yl)-10-(4-fluoro-3-methoxyphenyl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]oxane-2-carboxylic acid?
The canonical SMILES for (2S)-5-[11-(1-cyano-2-methylpropan-2-yl)-10-(4-fluoro-3-methoxyphenyl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]oxane-2-carboxylic acid is COc1cc(-n2c(C(C)(C)CC#N)c(C3CC[C@@H](C(=O)O)OC3)c3nc4[nH]ncc4cc32)ccc1F.
What is the InChIKey of (2S)-5-[11-(1-cyano-2-methylpropan-2-yl)-10-(4-fluoro-3-methoxyphenyl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]oxane-2-carboxylic acid?
The InChIKey is GUAWYQGAQIXFGW-PKDNWHCCSA-N. The full InChI is InChI=1S/C26H26FN5O4/c1-26(2,8-9-28)23-21(14-4-7-19(25(33)34)36-13-14)22-18(10-15-12-29-31-24(15)30-22)32(23)16-5-6-17(27)20(11-16)35-3/h5-6,10-12,14,19H,4,7-8,13H2,1-3H3,(H,33,34)(H,29,30,31)/t14?,19-/m0/s1.
What are the key properties of (2S)-5-[11-(1-cyano-2-methylpropan-2-yl)-10-(4-fluoro-3-methoxyphenyl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]oxane-2-carboxylic acid?
(2S)-5-[11-(1-cyano-2-methylpropan-2-yl)-10-(4-fluoro-3-methoxyphenyl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]oxane-2-carboxylic acid has a molecular weight of 491.52 g/mol, XLogP of 4.59, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-[11-(1-cyano-2-methylpropan-2-yl)-10-(4-fluoro-3-methoxyphenyl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]oxane-2-carboxylic acid is sourced from PubChem (CID 166782676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).