[(1R)-2,2-difluorocyclopropyl]-[9-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-2,9-diazaspiro[3.6]decan-2-yl]methanone

C40H38F5N5O3 — CID 171415733

About [(1R)-2,2-difluorocyclopropyl]-[9-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-2,9-diazaspiro[3.6]decan-2-yl]methanone

[(1R)-2,2-difluorocyclopropyl]-[9-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-2,9-diazaspiro[3.6]decan-2-yl]methanone (PubChem CID 171415733) has the molecular formula C40H38F5N5O3 and a molecular weight of 731.77 g/mol. Its IUPAC name is [(1R)-2,2-difluorocyclopropyl]-[9-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-2,9-diazaspiro[3.6]decan-2-yl]methanone.

Molecular Properties

• Compound Name: [(1R)-2,2-difluorocyclopropyl]-[9-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-2,9-diazaspiro[3.6]decan-2-yl]methanone
• PubChem CID: 171415733
• Molecular Formula: C40H38F5N5O3
• Molecular Weight: 731.77 g/mol
• Exact Mass: 731.29
• IUPAC Name: [(1R)-2,2-difluorocyclopropyl]-[9-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-2,9-diazaspiro[3.6]decan-2-yl]methanone
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3ccc4c(N5CCCCC6(CN(C(=O)[C@H]7CC7(F)F)C6)C5)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
• InChI: InChI=1S/C40H38F5N5O3/c1-2-26-31(42)9-6-23-14-25(51)15-29(32(23)26)27-7-8-28-34(33(27)43)46-37(53-22-39-11-5-13-50(39)18-24(41)16-39)47-35(28)48-12-4-3-10-38(19-48)20-49(21-38)36(52)30-17-40(30,44)45/h1,6-9,14-15,24,30,51H,3-5,10-13,16-22H2/t24-,30-,39+/m1/s1
• InChIKey: SJMRZNLNFFPIIM-CMZCPXERSA-N
• XLogP: 6.84
• TPSA: 82.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	731.77
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R)-2,2-difluorocyclopropyl]-[9-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-2,9-diazaspiro[3.6]decan-2-yl]methanone?

The IUPAC name of [(1R)-2,2-difluorocyclopropyl]-[9-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-2,9-diazaspiro[3.6]decan-2-yl]methanone (CID 171415733) is [(1R)-2,2-difluorocyclopropyl]-[9-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-2,9-diazaspiro[3.6]decan-2-yl]methanone.

What is the SMILES notation for [(1R)-2,2-difluorocyclopropyl]-[9-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-2,9-diazaspiro[3.6]decan-2-yl]methanone?

The canonical SMILES for [(1R)-2,2-difluorocyclopropyl]-[9-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-2,9-diazaspiro[3.6]decan-2-yl]methanone is C#Cc1c(F)ccc2cc(O)cc(-c3ccc4c(N5CCCCC6(CN(C(=O)[C@H]7CC7(F)F)C6)C5)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12.

What is the InChIKey of [(1R)-2,2-difluorocyclopropyl]-[9-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-2,9-diazaspiro[3.6]decan-2-yl]methanone?

The InChIKey is SJMRZNLNFFPIIM-CMZCPXERSA-N. The full InChI is InChI=1S/C40H38F5N5O3/c1-2-26-31(42)9-6-23-14-25(51)15-29(32(23)26)27-7-8-28-34(33(27)43)46-37(53-22-39-11-5-13-50(39)18-24(41)16-39)47-35(28)48-12-4-3-10-38(19-48)20-49(21-38)36(52)30-17-40(30,44)45/h1,6-9,14-15,24,30,51H,3-5,10-13,16-22H2/t24-,30-,39+/m1/s1.

What are the key properties of [(1R)-2,2-difluorocyclopropyl]-[9-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-2,9-diazaspiro[3.6]decan-2-yl]methanone?

[(1R)-2,2-difluorocyclopropyl]-[9-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-2,9-diazaspiro[3.6]decan-2-yl]methanone has a molecular weight of 731.77 g/mol, XLogP of 6.84, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-2,2-difluorocyclopropyl]-[9-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-2,9-diazaspiro[3.6]decan-2-yl]methanone is sourced from PubChem (CID 171415733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).