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

C33H33F4N5O4 — CID 169153723

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

(5S)-9-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-6,8-difluoro-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-1-oxa-3,9-diazaspiro[4.5]decan-2-one (PubChem CID 169153723) has the molecular formula C33H33F4N5O4 and a molecular weight of 639.65 g/mol. Its IUPAC name is (5S)-9-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-6,8-difluoro-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-1-oxa-3,9-diazaspiro[4.5]decan-2-one.

Molecular Properties

• Compound Name: (5S)-9-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-6,8-difluoro-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-1-oxa-3,9-diazaspiro[4.5]decan-2-one
• PubChem CID: 169153723
• Molecular Formula: C33H33F4N5O4
• Molecular Weight: 639.65 g/mol
• Exact Mass: 639.25
• IUPAC Name: (5S)-9-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-6,8-difluoro-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-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@@H]5C[C@@H](F)CN5C)nc4c3F)c12
• InChI: InChI=1S/C33H33F4N5O4/c1-3-21-24(35)6-5-17-9-20(43)11-22(26(17)21)27-25(36)12-23-29(28(27)37)39-31(45-14-19-10-18(34)13-41(19)2)40-30(23)42-8-4-7-33(16-42)15-38-32(44)46-33/h5-6,9,11-12,18-19,43H,3-4,7-8,10,13-16H2,1-2H3,(H,38,44)/t18-,19+,33+/m1/s1
• InChIKey: DLIVOJIEYKEQFE-FRYUTEBBSA-N
• XLogP: 5.64
• TPSA: 100.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.65
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (5S)-9-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-6,8-difluoro-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-1-oxa-3,9-diazaspiro[4.5]decan-2-one (CID 169153723) is (5S)-9-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-6,8-difluoro-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-1-oxa-3,9-diazaspiro[4.5]decan-2-one.

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

The canonical SMILES for (5S)-9-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-6,8-difluoro-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-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@@H]5C[C@@H](F)CN5C)nc4c3F)c12.

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

The InChIKey is DLIVOJIEYKEQFE-FRYUTEBBSA-N. The full InChI is InChI=1S/C33H33F4N5O4/c1-3-21-24(35)6-5-17-9-20(43)11-22(26(17)21)27-25(36)12-23-29(28(27)37)39-31(45-14-19-10-18(34)13-41(19)2)40-30(23)42-8-4-7-33(16-42)15-38-32(44)46-33/h5-6,9,11-12,18-19,43H,3-4,7-8,10,13-16H2,1-2H3,(H,38,44)/t18-,19+,33+/m1/s1.

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

(5S)-9-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-6,8-difluoro-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-1-oxa-3,9-diazaspiro[4.5]decan-2-one has a molecular weight of 639.65 g/mol, XLogP of 5.64, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-9-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-6,8-difluoro-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-1-oxa-3,9-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 169153723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).