9-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoroquinazolin-2-yl]oxymethyl]cyclopropyl]methyl]-2,9-diazaspiro[5.5]undecan-1-one

C40H42F2N6O3 — CID 174184387

About 9-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoroquinazolin-2-yl]oxymethyl]cyclopropyl]methyl]-2,9-diazaspiro[5.5]undecan-1-one

9-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoroquinazolin-2-yl]oxymethyl]cyclopropyl]methyl]-2,9-diazaspiro[5.5]undecan-1-one (PubChem CID 174184387) has the molecular formula C40H42F2N6O3 and a molecular weight of 692.81 g/mol. Its IUPAC name is 9-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoroquinazolin-2-yl]oxymethyl]cyclopropyl]methyl]-2,9-diazaspiro[5.5]undecan-1-one.

Molecular Properties

• Compound Name: 9-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoroquinazolin-2-yl]oxymethyl]cyclopropyl]methyl]-2,9-diazaspiro[5.5]undecan-1-one
• PubChem CID: 174184387
• Molecular Formula: C40H42F2N6O3
• Molecular Weight: 692.81 g/mol
• Exact Mass: 692.33
• IUPAC Name: 9-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoroquinazolin-2-yl]oxymethyl]cyclopropyl]methyl]-2,9-diazaspiro[5.5]undecan-1-one
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3ccc4c(N5CC6CCC(C5)N6)nc(OCC5(CN6CCC7(CCCNC7=O)CC6)CC5)nc4c3F)c12
• InChI: InChI=1S/C40H42F2N6O3/c1-2-28-32(41)9-4-24-18-27(49)19-31(33(24)28)29-7-8-30-35(34(29)42)45-38(46-36(30)48-20-25-5-6-26(21-48)44-25)51-23-39(11-12-39)22-47-16-13-40(14-17-47)10-3-15-43-37(40)50/h1,4,7-9,18-19,25-26,44,49H,3,5-6,10-17,20-23H2,(H,43,50)
• InChIKey: GQVSENYOCNLWTQ-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 102.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.81
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	3
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 9-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoroquinazolin-2-yl]oxymethyl]cyclopropyl]methyl]-2,9-diazaspiro[5.5]undecan-1-one?

The IUPAC name of 9-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoroquinazolin-2-yl]oxymethyl]cyclopropyl]methyl]-2,9-diazaspiro[5.5]undecan-1-one (CID 174184387) is 9-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoroquinazolin-2-yl]oxymethyl]cyclopropyl]methyl]-2,9-diazaspiro[5.5]undecan-1-one.

What is the SMILES notation for 9-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoroquinazolin-2-yl]oxymethyl]cyclopropyl]methyl]-2,9-diazaspiro[5.5]undecan-1-one?

The canonical SMILES for 9-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoroquinazolin-2-yl]oxymethyl]cyclopropyl]methyl]-2,9-diazaspiro[5.5]undecan-1-one is C#Cc1c(F)ccc2cc(O)cc(-c3ccc4c(N5CC6CCC(C5)N6)nc(OCC5(CN6CCC7(CCCNC7=O)CC6)CC5)nc4c3F)c12.

What is the InChIKey of 9-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoroquinazolin-2-yl]oxymethyl]cyclopropyl]methyl]-2,9-diazaspiro[5.5]undecan-1-one?

The InChIKey is GQVSENYOCNLWTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H42F2N6O3/c1-2-28-32(41)9-4-24-18-27(49)19-31(33(24)28)29-7-8-30-35(34(29)42)45-38(46-36(30)48-20-25-5-6-26(21-48)44-25)51-23-39(11-12-39)22-47-16-13-40(14-17-47)10-3-15-43-37(40)50/h1,4,7-9,18-19,25-26,44,49H,3,5-6,10-17,20-23H2,(H,43,50).

What are the key properties of 9-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoroquinazolin-2-yl]oxymethyl]cyclopropyl]methyl]-2,9-diazaspiro[5.5]undecan-1-one?

9-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoroquinazolin-2-yl]oxymethyl]cyclopropyl]methyl]-2,9-diazaspiro[5.5]undecan-1-one has a molecular weight of 692.81 g/mol, XLogP of 5.51, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoroquinazolin-2-yl]oxymethyl]cyclopropyl]methyl]-2,9-diazaspiro[5.5]undecan-1-one is sourced from PubChem (CID 174184387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).