1-[3-[7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-6,8-difluoro-2-[[1-(2-oxa-7-azaspiro[3.5]nonan-7-ylmethyl)cyclopropyl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2,2,2-trifluoroethanone

C40H38F5N5O4 — CID 170583636

About 1-[3-[7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-6,8-difluoro-2-[[1-(2-oxa-7-azaspiro[3.5]nonan-7-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-(2-oxa-7-azaspiro[3.5]nonan-7-ylmethyl)cyclopropyl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2,2,2-trifluoroethanone (PubChem CID 170583636) has the molecular formula C40H38F5N5O4 and a molecular weight of 747.77 g/mol. Its IUPAC name is 1-[3-[7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-6,8-difluoro-2-[[1-(2-oxa-7-azaspiro[3.5]nonan-7-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-(2-oxa-7-azaspiro[3.5]nonan-7-ylmethyl)cyclopropyl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2,2,2-trifluoroethanone
• PubChem CID: 170583636
• Molecular Formula: C40H38F5N5O4
• Molecular Weight: 747.77 g/mol
• Exact Mass: 747.28
• IUPAC Name: 1-[3-[7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-6,8-difluoro-2-[[1-(2-oxa-7-azaspiro[3.5]nonan-7-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(CN6CCC7(CC6)COC7)CC5)nc4c3F)c12
• InChI: InChI=1S/C40H38F5N5O4/c1-2-23-4-3-5-24-14-27(51)15-28(31(23)24)32-30(41)16-29-34(33(32)42)46-37(54-22-38(8-9-38)19-48-12-10-39(11-13-48)20-53-21-39)47-35(29)49-17-25-6-7-26(18-49)50(25)36(52)40(43,44)45/h1,3-5,14-16,25-26,51H,6-13,17-22H2
• InChIKey: NGNNSUKIVPATSO-UHFFFAOYSA-N
• XLogP: 6.43
• TPSA: 91.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	747.77
LogP ≤ 5	6.43
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-(2-oxa-7-azaspiro[3.5]nonan-7-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-(2-oxa-7-azaspiro[3.5]nonan-7-ylmethyl)cyclopropyl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2,2,2-trifluoroethanone (CID 170583636) is 1-[3-[7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-6,8-difluoro-2-[[1-(2-oxa-7-azaspiro[3.5]nonan-7-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-(2-oxa-7-azaspiro[3.5]nonan-7-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-(2-oxa-7-azaspiro[3.5]nonan-7-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(CN6CCC7(CC6)COC7)CC5)nc4c3F)c12.

What is the InChIKey of 1-[3-[7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-6,8-difluoro-2-[[1-(2-oxa-7-azaspiro[3.5]nonan-7-ylmethyl)cyclopropyl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2,2,2-trifluoroethanone?

The InChIKey is NGNNSUKIVPATSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H38F5N5O4/c1-2-23-4-3-5-24-14-27(51)15-28(31(23)24)32-30(41)16-29-34(33(32)42)46-37(54-22-38(8-9-38)19-48-12-10-39(11-13-48)20-53-21-39)47-35(29)49-17-25-6-7-26(18-49)50(25)36(52)40(43,44)45/h1,3-5,14-16,25-26,51H,6-13,17-22H2.

What are the key properties of 1-[3-[7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-6,8-difluoro-2-[[1-(2-oxa-7-azaspiro[3.5]nonan-7-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-(2-oxa-7-azaspiro[3.5]nonan-7-ylmethyl)cyclopropyl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2,2,2-trifluoroethanone has a molecular weight of 747.77 g/mol, XLogP of 6.43, 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-(2-oxa-7-azaspiro[3.5]nonan-7-ylmethyl)cyclopropyl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 170583636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).