4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[1-(3-oxa-6-azabicyclo[3.1.1]heptan-6-ylmethyl)cyclopropyl]methoxy]-6-propan-2-ylquinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol

C39H41F2N5O3 — CID 174185149

About 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[1-(3-oxa-6-azabicyclo[3.1.1]heptan-6-ylmethyl)cyclopropyl]methoxy]-6-propan-2-ylquinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol

4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[1-(3-oxa-6-azabicyclo[3.1.1]heptan-6-ylmethyl)cyclopropyl]methoxy]-6-propan-2-ylquinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol (PubChem CID 174185149) has the molecular formula C39H41F2N5O3 and a molecular weight of 665.79 g/mol. Its IUPAC name is 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[1-(3-oxa-6-azabicyclo[3.1.1]heptan-6-ylmethyl)cyclopropyl]methoxy]-6-propan-2-ylquinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol.

Molecular Properties

• Compound Name: 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[1-(3-oxa-6-azabicyclo[3.1.1]heptan-6-ylmethyl)cyclopropyl]methoxy]-6-propan-2-ylquinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
• PubChem CID: 174185149
• Molecular Formula: C39H41F2N5O3
• Molecular Weight: 665.79 g/mol
• Exact Mass: 665.32
• IUPAC Name: 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[1-(3-oxa-6-azabicyclo[3.1.1]heptan-6-ylmethyl)cyclopropyl]methoxy]-6-propan-2-ylquinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3c(C(C)C)cc4c(N5CC6CCC(C5)N6)nc(OCC5(CN6C7COCC6C7)CC5)nc4c3F)c12
• InChI: InChI=1S/C39H41F2N5O3/c1-4-28-32(40)8-5-22-11-27(47)13-30(33(22)28)34-29(21(2)3)14-31-36(35(34)41)43-38(44-37(31)45-15-23-6-7-24(16-45)42-23)49-20-39(9-10-39)19-46-25-12-26(46)18-48-17-25/h1,5,8,11,13-14,21,23-26,42,47H,6-7,9-10,12,15-20H2,2-3H3
• InChIKey: DQGORPPVOXFGOA-UHFFFAOYSA-N
• XLogP: 6.11
• TPSA: 82.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.79
LogP ≤ 5	6.11
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 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[1-(3-oxa-6-azabicyclo[3.1.1]heptan-6-ylmethyl)cyclopropyl]methoxy]-6-propan-2-ylquinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

The IUPAC name of 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[1-(3-oxa-6-azabicyclo[3.1.1]heptan-6-ylmethyl)cyclopropyl]methoxy]-6-propan-2-ylquinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol (CID 174185149) is 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[1-(3-oxa-6-azabicyclo[3.1.1]heptan-6-ylmethyl)cyclopropyl]methoxy]-6-propan-2-ylquinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol.

What is the SMILES notation for 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[1-(3-oxa-6-azabicyclo[3.1.1]heptan-6-ylmethyl)cyclopropyl]methoxy]-6-propan-2-ylquinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

The canonical SMILES for 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[1-(3-oxa-6-azabicyclo[3.1.1]heptan-6-ylmethyl)cyclopropyl]methoxy]-6-propan-2-ylquinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol is C#Cc1c(F)ccc2cc(O)cc(-c3c(C(C)C)cc4c(N5CC6CCC(C5)N6)nc(OCC5(CN6C7COCC6C7)CC5)nc4c3F)c12.

What is the InChIKey of 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[1-(3-oxa-6-azabicyclo[3.1.1]heptan-6-ylmethyl)cyclopropyl]methoxy]-6-propan-2-ylquinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

The InChIKey is DQGORPPVOXFGOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H41F2N5O3/c1-4-28-32(40)8-5-22-11-27(47)13-30(33(22)28)34-29(21(2)3)14-31-36(35(34)41)43-38(44-37(31)45-15-23-6-7-24(16-45)42-23)49-20-39(9-10-39)19-46-25-12-26(46)18-48-17-25/h1,5,8,11,13-14,21,23-26,42,47H,6-7,9-10,12,15-20H2,2-3H3.

What are the key properties of 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[1-(3-oxa-6-azabicyclo[3.1.1]heptan-6-ylmethyl)cyclopropyl]methoxy]-6-propan-2-ylquinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[1-(3-oxa-6-azabicyclo[3.1.1]heptan-6-ylmethyl)cyclopropyl]methoxy]-6-propan-2-ylquinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol has a molecular weight of 665.79 g/mol, XLogP of 6.11, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[1-(3-oxa-6-azabicyclo[3.1.1]heptan-6-ylmethyl)cyclopropyl]methoxy]-6-propan-2-ylquinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol is sourced from PubChem (CID 174185149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).