(3R)-1-[7-(5,6-dimethyl-1H-indazol-4-yl)-11-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5,6,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaen-13-yl]-3-methylpiperidin-3-ol

C32H37FN8O2 — CID 177199204

IUPAC(3R)-1-[7-(5,6-dimethyl-1H-indazol-4-yl)-11-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5,6,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaen-13-yl]-3-methylpiperidin-3-ol
SMILESCc1cc2[nH]ncc2c(-c2cc3nc(OC[C@@]45CCCN4C[C@H](F)C5)nc(N4CCC[C@@](C)(O)C4)c3c3ccnn23)c1C
InChIInChI=1S/C32H37FN8O2/c1-19-12-23-22(15-34-38-23)27(20(19)2)26-13-24-28(25-6-9-35-41(25)26)29(39-10-4-7-31(3,42)17-39)37-30(36-24)43-18-32-8-5-11-40(32)16-21(33)14-32/h6,9,12-13,15,21,42H,4-5,7-8,10-11,14,16-18H2,1-3H3,(H,34,38)/t21-,31-,32+/m1/s1
InChIKeyKCYWOIQUAAGAGX-DJPGLXEFSA-N
MW584.70 g/mol
LogP4.74
Rot. Bonds5

About (3R)-1-[7-(5,6-dimethyl-1H-indazol-4-yl)-11-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5,6,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaen-13-yl]-3-methylpiperidin-3-ol

(3R)-1-[7-(5,6-dimethyl-1H-indazol-4-yl)-11-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5,6,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaen-13-yl]-3-methylpiperidin-3-ol (PubChem CID 177199204) has the molecular formula C32H37FN8O2 and a molecular weight of 584.70 g/mol. Its IUPAC name is (3R)-1-[7-(5,6-dimethyl-1H-indazol-4-yl)-11-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5,6,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaen-13-yl]-3-methylpiperidin-3-ol.

Molecular Properties

Compound Name(3R)-1-[7-(5,6-dimethyl-1H-indazol-4-yl)-11-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5,6,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaen-13-yl]-3-methylpiperidin-3-ol
PubChem CID177199204
Molecular FormulaC32H37FN8O2
Molecular Weight584.70 g/mol
Exact Mass584.30
IUPAC Name(3R)-1-[7-(5,6-dimethyl-1H-indazol-4-yl)-11-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5,6,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaen-13-yl]-3-methylpiperidin-3-ol
SMILESCc1cc2[nH]ncc2c(-c2cc3nc(OC[C@@]45CCCN4C[C@H](F)C5)nc(N4CCC[C@@](C)(O)C4)c3c3ccnn23)c1C
InChIInChI=1S/C32H37FN8O2/c1-19-12-23-22(15-34-38-23)27(20(19)2)26-13-24-28(25-6-9-35-41(25)26)29(39-10-4-7-31(3,42)17-39)37-30(36-24)43-18-32-8-5-11-40(32)16-21(33)14-32/h6,9,12-13,15,21,42H,4-5,7-8,10-11,14,16-18H2,1-3H3,(H,34,38)/t21-,31-,32+/m1/s1
InChIKeyKCYWOIQUAAGAGX-DJPGLXEFSA-N
XLogP4.74
TPSA107.70 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.70
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (3R)-1-[7-(5,6-dimethyl-1H-indazol-4-yl)-11-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5,6,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaen-13-yl]-3-methylpiperidin-3-ol with MolForge

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Related Compounds

(1R,4R)-5-(4-(3-(1H-indazol-4-yl)-2-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl)-3-fluorobenzyl)-2-oxa-5-azabicyclo[2.2.1]heptane
CID 49837090
(1S,4S)-5-(4-(3-(1H-indazol-4-yl)-2-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl)-3-fluorobenzyl)-2-oxa-5-azabicyclo[2.2.1]heptane
CID 49837089
1-[4-[7-(5,6-dimethyl-1H-indazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 134326381
5-[2-(1H-indol-4-yl)-6-(2-methylpyrazol-3-yl)quinazolin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane
CID 168296334
US11453683, Example 250
CID 156124856
US11453683, Example 257
CID 156124865
US11453683, Example 249
CID 156124900
US11453683, Example 391
CID 156124919
US11453683, Example 344
CID 156125097
US11453683, Example 343
CID 156125204
US11453683, Example 332
CID 156125276
US11453683, Example 331
CID 156125321

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[7-(5,6-dimethyl-1H-indazol-4-yl)-11-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5,6,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaen-13-yl]-3-methylpiperidin-3-ol?
The IUPAC name of (3R)-1-[7-(5,6-dimethyl-1H-indazol-4-yl)-11-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5,6,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaen-13-yl]-3-methylpiperidin-3-ol (CID 177199204) is (3R)-1-[7-(5,6-dimethyl-1H-indazol-4-yl)-11-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5,6,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaen-13-yl]-3-methylpiperidin-3-ol.
What is the SMILES notation for (3R)-1-[7-(5,6-dimethyl-1H-indazol-4-yl)-11-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5,6,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaen-13-yl]-3-methylpiperidin-3-ol?
The canonical SMILES for (3R)-1-[7-(5,6-dimethyl-1H-indazol-4-yl)-11-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5,6,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaen-13-yl]-3-methylpiperidin-3-ol is Cc1cc2[nH]ncc2c(-c2cc3nc(OC[C@@]45CCCN4C[C@H](F)C5)nc(N4CCC[C@@](C)(O)C4)c3c3ccnn23)c1C.
What is the InChIKey of (3R)-1-[7-(5,6-dimethyl-1H-indazol-4-yl)-11-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5,6,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaen-13-yl]-3-methylpiperidin-3-ol?
The InChIKey is KCYWOIQUAAGAGX-DJPGLXEFSA-N. The full InChI is InChI=1S/C32H37FN8O2/c1-19-12-23-22(15-34-38-23)27(20(19)2)26-13-24-28(25-6-9-35-41(25)26)29(39-10-4-7-31(3,42)17-39)37-30(36-24)43-18-32-8-5-11-40(32)16-21(33)14-32/h6,9,12-13,15,21,42H,4-5,7-8,10-11,14,16-18H2,1-3H3,(H,34,38)/t21-,31-,32+/m1/s1.
What are the key properties of (3R)-1-[7-(5,6-dimethyl-1H-indazol-4-yl)-11-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5,6,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaen-13-yl]-3-methylpiperidin-3-ol?
(3R)-1-[7-(5,6-dimethyl-1H-indazol-4-yl)-11-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5,6,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaen-13-yl]-3-methylpiperidin-3-ol has a molecular weight of 584.70 g/mol, XLogP of 4.74, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[7-(5,6-dimethyl-1H-indazol-4-yl)-11-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5,6,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaen-13-yl]-3-methylpiperidin-3-ol is sourced from PubChem (CID 177199204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).