1-[3-[7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-6,8-difluoro-2-[[1-(6-oxa-2-azaspiro[3.4]octan-2-ylmethyl)cyclopropyl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2,2,2-trifluoroethanone

C39H36F5N5O4 — CID 170384388

About 1-[3-[7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-6,8-difluoro-2-[[1-(6-oxa-2-azaspiro[3.4]octan-2-ylmethyl)cyclopropyl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2,2,2-trifluoroethanone

1-[3-[7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-6,8-difluoro-2-[[1-(6-oxa-2-azaspiro[3.4]octan-2-ylmethyl)cyclopropyl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2,2,2-trifluoroethanone (PubChem CID 170384388) has the molecular formula C39H36F5N5O4 and a molecular weight of 733.74 g/mol. Its IUPAC name is 1-[3-[7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-6,8-difluoro-2-[[1-(6-oxa-2-azaspiro[3.4]octan-2-ylmethyl)cyclopropyl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2,2,2-trifluoroethanone.

Molecular Properties

• Compound Name: 1-[3-[7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-6,8-difluoro-2-[[1-(6-oxa-2-azaspiro[3.4]octan-2-ylmethyl)cyclopropyl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2,2,2-trifluoroethanone
• PubChem CID: 170384388
• Molecular Formula: C39H36F5N5O4
• Molecular Weight: 733.74 g/mol
• Exact Mass: 733.27
• IUPAC Name: 1-[3-[7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-6,8-difluoro-2-[[1-(6-oxa-2-azaspiro[3.4]octan-2-ylmethyl)cyclopropyl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2,2,2-trifluoroethanone
• SMILES: C#Cc1cccc2cc(O)cc(-c3c(F)cc4c(N5CC6CCC(C5)N6C(=O)C(F)(F)F)nc(OCC5(CN6CC7(CCOC7)C6)CC5)nc4c3F)c12
• InChI: InChI=1S/C39H36F5N5O4/c1-2-22-4-3-5-23-12-26(50)13-27(30(22)23)31-29(40)14-28-33(32(31)41)45-36(53-21-37(8-9-37)17-47-18-38(19-47)10-11-52-20-38)46-34(28)48-15-24-6-7-25(16-48)49(24)35(51)39(42,43)44/h1,3-5,12-14,24-25,50H,6-11,15-21H2
• InChIKey: WZGIRAWEIOFKSW-UHFFFAOYSA-N
• XLogP: 6.04
• TPSA: 91.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	733.74
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-6,8-difluoro-2-[[1-(6-oxa-2-azaspiro[3.4]octan-2-ylmethyl)cyclopropyl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2,2,2-trifluoroethanone?

The IUPAC name of 1-[3-[7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-6,8-difluoro-2-[[1-(6-oxa-2-azaspiro[3.4]octan-2-ylmethyl)cyclopropyl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2,2,2-trifluoroethanone (CID 170384388) is 1-[3-[7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-6,8-difluoro-2-[[1-(6-oxa-2-azaspiro[3.4]octan-2-ylmethyl)cyclopropyl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2,2,2-trifluoroethanone.

What is the SMILES notation for 1-[3-[7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-6,8-difluoro-2-[[1-(6-oxa-2-azaspiro[3.4]octan-2-ylmethyl)cyclopropyl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2,2,2-trifluoroethanone?

The canonical SMILES for 1-[3-[7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-6,8-difluoro-2-[[1-(6-oxa-2-azaspiro[3.4]octan-2-ylmethyl)cyclopropyl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2,2,2-trifluoroethanone is C#Cc1cccc2cc(O)cc(-c3c(F)cc4c(N5CC6CCC(C5)N6C(=O)C(F)(F)F)nc(OCC5(CN6CC7(CCOC7)C6)CC5)nc4c3F)c12.

What is the InChIKey of 1-[3-[7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-6,8-difluoro-2-[[1-(6-oxa-2-azaspiro[3.4]octan-2-ylmethyl)cyclopropyl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2,2,2-trifluoroethanone?

The InChIKey is WZGIRAWEIOFKSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H36F5N5O4/c1-2-22-4-3-5-23-12-26(50)13-27(30(22)23)31-29(40)14-28-33(32(31)41)45-36(53-21-37(8-9-37)17-47-18-38(19-47)10-11-52-20-38)46-34(28)48-15-24-6-7-25(16-48)49(24)35(51)39(42,43)44/h1,3-5,12-14,24-25,50H,6-11,15-21H2.

What are the key properties of 1-[3-[7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-6,8-difluoro-2-[[1-(6-oxa-2-azaspiro[3.4]octan-2-ylmethyl)cyclopropyl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2,2,2-trifluoroethanone?

1-[3-[7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-6,8-difluoro-2-[[1-(6-oxa-2-azaspiro[3.4]octan-2-ylmethyl)cyclopropyl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2,2,2-trifluoroethanone has a molecular weight of 733.74 g/mol, XLogP of 6.04, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-6,8-difluoro-2-[[1-(6-oxa-2-azaspiro[3.4]octan-2-ylmethyl)cyclopropyl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 170384388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).