8-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(5-methyl-1H-indazol-4-yl)pyrido[4,3-d]pyrimidin-4-yl]-1-oxa-8-azaspiro[3.5]nonane

C30H33F2N7O2 — CID 171767090

IUPAC8-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(5-methyl-1H-indazol-4-yl)pyrido[4,3-d]pyrimidin-4-yl]-1-oxa-8-azaspiro[3.5]nonane
SMILESCc1ccc2[nH]ncc2c1-c1ncc2c(N3CCCC4(CCO4)C3)nc(OC[C@@]34CCCN3C[C@H](F)C4)nc2c1F
InChIInChI=1S/C30H33F2N7O2/c1-18-4-5-22-20(14-34-37-22)23(18)26-24(32)25-21(13-33-26)27(38-9-3-7-30(16-38)8-11-41-30)36-28(35-25)40-17-29-6-2-10-39(29)15-19(31)12-29/h4-5,13-14,19H,2-3,6-12,15-17H2,1H3,(H,34,37)/t19-,29+,30?/m1/s1
InChIKeyFKCITKCQSFDUHE-ZGFJGEAPSA-N
MW561.64 g/mol
LogP4.73
Rot. Bonds5

About 8-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(5-methyl-1H-indazol-4-yl)pyrido[4,3-d]pyrimidin-4-yl]-1-oxa-8-azaspiro[3.5]nonane

8-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(5-methyl-1H-indazol-4-yl)pyrido[4,3-d]pyrimidin-4-yl]-1-oxa-8-azaspiro[3.5]nonane (PubChem CID 171767090) has the molecular formula C30H33F2N7O2 and a molecular weight of 561.64 g/mol. Its IUPAC name is 8-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(5-methyl-1H-indazol-4-yl)pyrido[4,3-d]pyrimidin-4-yl]-1-oxa-8-azaspiro[3.5]nonane.

Molecular Properties

Compound Name8-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(5-methyl-1H-indazol-4-yl)pyrido[4,3-d]pyrimidin-4-yl]-1-oxa-8-azaspiro[3.5]nonane
PubChem CID171767090
Molecular FormulaC30H33F2N7O2
Molecular Weight561.64 g/mol
Exact Mass561.27
IUPAC Name8-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(5-methyl-1H-indazol-4-yl)pyrido[4,3-d]pyrimidin-4-yl]-1-oxa-8-azaspiro[3.5]nonane
SMILESCc1ccc2[nH]ncc2c1-c1ncc2c(N3CCCC4(CCO4)C3)nc(OC[C@@]34CCCN3C[C@H](F)C4)nc2c1F
InChIInChI=1S/C30H33F2N7O2/c1-18-4-5-22-20(14-34-37-22)23(18)26-24(32)25-21(13-33-26)27(38-9-3-7-30(16-38)8-11-41-30)36-28(35-25)40-17-29-6-2-10-39(29)15-19(31)12-29/h4-5,13-14,19H,2-3,6-12,15-17H2,1H3,(H,34,37)/t19-,29+,30?/m1/s1
InChIKeyFKCITKCQSFDUHE-ZGFJGEAPSA-N
XLogP4.73
TPSA92.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.64
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 8-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(5-methyl-1H-indazol-4-yl)pyrido[4,3-d]pyrimidin-4-yl]-1-oxa-8-azaspiro[3.5]nonane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(5-methyl-1H-indazol-4-yl)pyrido[4,3-d]pyrimidin-4-yl]-1-oxa-8-azaspiro[3.5]nonane?
The IUPAC name of 8-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(5-methyl-1H-indazol-4-yl)pyrido[4,3-d]pyrimidin-4-yl]-1-oxa-8-azaspiro[3.5]nonane (CID 171767090) is 8-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(5-methyl-1H-indazol-4-yl)pyrido[4,3-d]pyrimidin-4-yl]-1-oxa-8-azaspiro[3.5]nonane.
What is the SMILES notation for 8-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(5-methyl-1H-indazol-4-yl)pyrido[4,3-d]pyrimidin-4-yl]-1-oxa-8-azaspiro[3.5]nonane?
The canonical SMILES for 8-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(5-methyl-1H-indazol-4-yl)pyrido[4,3-d]pyrimidin-4-yl]-1-oxa-8-azaspiro[3.5]nonane is Cc1ccc2[nH]ncc2c1-c1ncc2c(N3CCCC4(CCO4)C3)nc(OC[C@@]34CCCN3C[C@H](F)C4)nc2c1F.
What is the InChIKey of 8-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(5-methyl-1H-indazol-4-yl)pyrido[4,3-d]pyrimidin-4-yl]-1-oxa-8-azaspiro[3.5]nonane?
The InChIKey is FKCITKCQSFDUHE-ZGFJGEAPSA-N. The full InChI is InChI=1S/C30H33F2N7O2/c1-18-4-5-22-20(14-34-37-22)23(18)26-24(32)25-21(13-33-26)27(38-9-3-7-30(16-38)8-11-41-30)36-28(35-25)40-17-29-6-2-10-39(29)15-19(31)12-29/h4-5,13-14,19H,2-3,6-12,15-17H2,1H3,(H,34,37)/t19-,29+,30?/m1/s1.
What are the key properties of 8-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(5-methyl-1H-indazol-4-yl)pyrido[4,3-d]pyrimidin-4-yl]-1-oxa-8-azaspiro[3.5]nonane?
8-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(5-methyl-1H-indazol-4-yl)pyrido[4,3-d]pyrimidin-4-yl]-1-oxa-8-azaspiro[3.5]nonane has a molecular weight of 561.64 g/mol, XLogP of 4.73, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(5-methyl-1H-indazol-4-yl)pyrido[4,3-d]pyrimidin-4-yl]-1-oxa-8-azaspiro[3.5]nonane is sourced from PubChem (CID 171767090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).