9-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-oxa-3,9-diazaspiro[4.5]decan-2-one

C34H35F3N6O4 — CID 167468630

IUPAC9-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-oxa-3,9-diazaspiro[4.5]decan-2-one
SMILESCCc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CCCC6(CNC(=O)O6)C5)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
InChIInChI=1S/C34H35F3N6O4/c1-2-22-25(36)6-5-19-11-21(44)12-23(26(19)22)28-27(37)29-24(14-38-28)30(42-9-4-8-34(17-42)16-39-32(45)47-34)41-31(40-29)46-18-33-7-3-10-43(33)15-20(35)13-33/h5-6,11-12,14,20,44H,2-4,7-10,13,15-18H2,1H3,(H,39,45)/t20-,33+,34?/m1/s1
InChIKeyQYFILTBBCHWBQW-AGCLJLFVSA-N
MW648.69 g/mol
LogP5.43
Rot. Bonds6

About 9-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-oxa-3,9-diazaspiro[4.5]decan-2-one

9-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-oxa-3,9-diazaspiro[4.5]decan-2-one (PubChem CID 167468630) has the molecular formula C34H35F3N6O4 and a molecular weight of 648.69 g/mol. Its IUPAC name is 9-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-oxa-3,9-diazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name9-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-oxa-3,9-diazaspiro[4.5]decan-2-one
PubChem CID167468630
Molecular FormulaC34H35F3N6O4
Molecular Weight648.69 g/mol
Exact Mass648.27
IUPAC Name9-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-oxa-3,9-diazaspiro[4.5]decan-2-one
SMILESCCc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CCCC6(CNC(=O)O6)C5)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
InChIInChI=1S/C34H35F3N6O4/c1-2-22-25(36)6-5-19-11-21(44)12-23(26(19)22)28-27(37)29-24(14-38-28)30(42-9-4-8-34(17-42)16-39-32(45)47-34)41-31(40-29)46-18-33-7-3-10-43(33)15-20(35)13-33/h5-6,11-12,14,20,44H,2-4,7-10,13,15-18H2,1H3,(H,39,45)/t20-,33+,34?/m1/s1
InChIKeyQYFILTBBCHWBQW-AGCLJLFVSA-N
XLogP5.43
TPSA112.94 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.69
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 9-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-oxa-3,9-diazaspiro[4.5]decan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-oxa-3,9-diazaspiro[4.5]decan-2-one?
The IUPAC name of 9-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-oxa-3,9-diazaspiro[4.5]decan-2-one (CID 167468630) is 9-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-oxa-3,9-diazaspiro[4.5]decan-2-one.
What is the SMILES notation for 9-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-oxa-3,9-diazaspiro[4.5]decan-2-one?
The canonical SMILES for 9-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-oxa-3,9-diazaspiro[4.5]decan-2-one is CCc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CCCC6(CNC(=O)O6)C5)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12.
What is the InChIKey of 9-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-oxa-3,9-diazaspiro[4.5]decan-2-one?
The InChIKey is QYFILTBBCHWBQW-AGCLJLFVSA-N. The full InChI is InChI=1S/C34H35F3N6O4/c1-2-22-25(36)6-5-19-11-21(44)12-23(26(19)22)28-27(37)29-24(14-38-28)30(42-9-4-8-34(17-42)16-39-32(45)47-34)41-31(40-29)46-18-33-7-3-10-43(33)15-20(35)13-33/h5-6,11-12,14,20,44H,2-4,7-10,13,15-18H2,1H3,(H,39,45)/t20-,33+,34?/m1/s1.
What are the key properties of 9-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-oxa-3,9-diazaspiro[4.5]decan-2-one?
9-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-oxa-3,9-diazaspiro[4.5]decan-2-one has a molecular weight of 648.69 g/mol, XLogP of 5.43, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-oxa-3,9-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 167468630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).