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

C35H35F4N5O4 — CID 169153713

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

(5R)-9-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-1-oxa-3,9-diazaspiro[4.5]decan-2-one (PubChem CID 169153713) has the molecular formula C35H35F4N5O4 and a molecular weight of 665.69 g/mol. Its IUPAC name is (5R)-9-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-1-oxa-3,9-diazaspiro[4.5]decan-2-one.

Molecular Properties

• Compound Name: (5R)-9-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-1-oxa-3,9-diazaspiro[4.5]decan-2-one
• PubChem CID: 169153713
• Molecular Formula: C35H35F4N5O4
• Molecular Weight: 665.69 g/mol
• Exact Mass: 665.26
• IUPAC Name: (5R)-9-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-1-oxa-3,9-diazaspiro[4.5]decan-2-one
• SMILES: CCc1c(F)ccc2cc(O)cc(-c3c(F)cc4c(N5CCC[C@@]6(CNC(=O)O6)C5)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
• InChI: InChI=1S/C35H35F4N5O4/c1-2-22-25(37)6-5-19-11-21(45)12-23(27(19)22)28-26(38)13-24-30(29(28)39)41-32(47-18-34-7-3-10-44(34)15-20(36)14-34)42-31(24)43-9-4-8-35(17-43)16-40-33(46)48-35/h5-6,11-13,20,45H,2-4,7-10,14-18H2,1H3,(H,40,46)/t20-,34+,35-/m1/s1
• InChIKey: JCBHNOLEGUQPKQ-SOSJRABXSA-N
• XLogP: 6.17
• TPSA: 100.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.69
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (5R)-9-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-1-oxa-3,9-diazaspiro[4.5]decan-2-one?

The IUPAC name of (5R)-9-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-1-oxa-3,9-diazaspiro[4.5]decan-2-one (CID 169153713) is (5R)-9-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-1-oxa-3,9-diazaspiro[4.5]decan-2-one.

What is the SMILES notation for (5R)-9-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-1-oxa-3,9-diazaspiro[4.5]decan-2-one?

The canonical SMILES for (5R)-9-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-1-oxa-3,9-diazaspiro[4.5]decan-2-one is CCc1c(F)ccc2cc(O)cc(-c3c(F)cc4c(N5CCC[C@@]6(CNC(=O)O6)C5)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12.

What is the InChIKey of (5R)-9-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-1-oxa-3,9-diazaspiro[4.5]decan-2-one?

The InChIKey is JCBHNOLEGUQPKQ-SOSJRABXSA-N. The full InChI is InChI=1S/C35H35F4N5O4/c1-2-22-25(37)6-5-19-11-21(45)12-23(27(19)22)28-26(38)13-24-30(29(28)39)41-32(47-18-34-7-3-10-44(34)15-20(36)14-34)42-31(24)43-9-4-8-35(17-43)16-40-33(46)48-35/h5-6,11-13,20,45H,2-4,7-10,14-18H2,1H3,(H,40,46)/t20-,34+,35-/m1/s1.

What are the key properties of (5R)-9-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-1-oxa-3,9-diazaspiro[4.5]decan-2-one?

(5R)-9-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-1-oxa-3,9-diazaspiro[4.5]decan-2-one has a molecular weight of 665.69 g/mol, XLogP of 6.17, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-9-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-1-oxa-3,9-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 169153713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).