1-[8-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-6,8-difluoroquinazolin-2-yl]oxymethyl]cyclopropyl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]ethanone

C39H39F3N6O3 — CID 170676473

About 1-[8-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-6,8-difluoroquinazolin-2-yl]oxymethyl]cyclopropyl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]ethanone

1-[8-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-6,8-difluoroquinazolin-2-yl]oxymethyl]cyclopropyl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]ethanone (PubChem CID 170676473) has the molecular formula C39H39F3N6O3 and a molecular weight of 696.77 g/mol. Its IUPAC name is 1-[8-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-6,8-difluoroquinazolin-2-yl]oxymethyl]cyclopropyl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]ethanone.

Molecular Properties

• Compound Name: 1-[8-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-6,8-difluoroquinazolin-2-yl]oxymethyl]cyclopropyl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]ethanone
• PubChem CID: 170676473
• Molecular Formula: C39H39F3N6O3
• Molecular Weight: 696.77 g/mol
• Exact Mass: 696.30
• IUPAC Name: 1-[8-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-6,8-difluoroquinazolin-2-yl]oxymethyl]cyclopropyl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]ethanone
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3c(F)cc4c(N5CC6CCC(C5)N6)nc(OCC5(CN6C7CCC6CN(C(C)=O)C7)CC5)nc4c3F)c12
• InChI: InChI=1S/C39H39F3N6O3/c1-3-28-31(40)9-4-22-12-27(50)13-29(33(22)28)34-32(41)14-30-36(35(34)42)44-38(45-37(30)47-15-23-5-6-24(16-47)43-23)51-20-39(10-11-39)19-48-25-7-8-26(48)18-46(17-25)21(2)49/h1,4,9,12-14,23-26,43,50H,5-8,10-11,15-20H2,2H3
• InChIKey: REZRZRFMIIXDSH-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 94.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.77
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	2
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-[8-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-6,8-difluoroquinazolin-2-yl]oxymethyl]cyclopropyl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]ethanone?

The IUPAC name of 1-[8-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-6,8-difluoroquinazolin-2-yl]oxymethyl]cyclopropyl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]ethanone (CID 170676473) is 1-[8-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-6,8-difluoroquinazolin-2-yl]oxymethyl]cyclopropyl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]ethanone.

What is the SMILES notation for 1-[8-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-6,8-difluoroquinazolin-2-yl]oxymethyl]cyclopropyl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]ethanone?

The canonical SMILES for 1-[8-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-6,8-difluoroquinazolin-2-yl]oxymethyl]cyclopropyl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]ethanone is C#Cc1c(F)ccc2cc(O)cc(-c3c(F)cc4c(N5CC6CCC(C5)N6)nc(OCC5(CN6C7CCC6CN(C(C)=O)C7)CC5)nc4c3F)c12.

What is the InChIKey of 1-[8-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-6,8-difluoroquinazolin-2-yl]oxymethyl]cyclopropyl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]ethanone?

The InChIKey is REZRZRFMIIXDSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H39F3N6O3/c1-3-28-31(40)9-4-22-12-27(50)13-29(33(22)28)34-32(41)14-30-36(35(34)42)44-38(45-37(30)47-15-23-5-6-24(16-47)43-23)51-20-39(10-11-39)19-48-25-7-8-26(48)18-46(17-25)21(2)49/h1,4,9,12-14,23-26,43,50H,5-8,10-11,15-20H2,2H3.

What are the key properties of 1-[8-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-6,8-difluoroquinazolin-2-yl]oxymethyl]cyclopropyl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]ethanone?

1-[8-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-6,8-difluoroquinazolin-2-yl]oxymethyl]cyclopropyl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]ethanone has a molecular weight of 696.77 g/mol, XLogP of 5.35, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[8-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-6,8-difluoroquinazolin-2-yl]oxymethyl]cyclopropyl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]ethanone is sourced from PubChem (CID 170676473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).