4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[1-(6-oxa-2-azaspiro[4.5]decan-2-ylmethyl)cyclopropyl]methoxy]-6-propan-2-ylquinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol

C42H47F2N5O3 — CID 170676530

About 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[1-(6-oxa-2-azaspiro[4.5]decan-2-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-(6-oxa-2-azaspiro[4.5]decan-2-ylmethyl)cyclopropyl]methoxy]-6-propan-2-ylquinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol (PubChem CID 170676530) has the molecular formula C42H47F2N5O3 and a molecular weight of 707.87 g/mol. Its IUPAC name is 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[1-(6-oxa-2-azaspiro[4.5]decan-2-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-(6-oxa-2-azaspiro[4.5]decan-2-ylmethyl)cyclopropyl]methoxy]-6-propan-2-ylquinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
• PubChem CID: 170676530
• Molecular Formula: C42H47F2N5O3
• Molecular Weight: 707.87 g/mol
• Exact Mass: 707.36
• IUPAC Name: 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[1-(6-oxa-2-azaspiro[4.5]decan-2-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(CN6CCC7(CCCCO7)C6)CC5)nc4c3F)c12
• InChI: InChI=1S/C42H47F2N5O3/c1-4-30-34(43)10-7-26-17-29(50)18-32(35(26)30)36-31(25(2)3)19-33-38(37(36)44)46-40(47-39(33)49-20-27-8-9-28(21-49)45-27)51-24-41(12-13-41)22-48-15-14-42(23-48)11-5-6-16-52-42/h1,7,10,17-19,25,27-28,45,50H,5-6,8-9,11-16,20-24H2,2-3H3
• InChIKey: WXJFVLUOGPFAOX-UHFFFAOYSA-N
• XLogP: 7.28
• TPSA: 82.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	707.87
LogP ≤ 5	7.28
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-(6-oxa-2-azaspiro[4.5]decan-2-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-(6-oxa-2-azaspiro[4.5]decan-2-ylmethyl)cyclopropyl]methoxy]-6-propan-2-ylquinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol (CID 170676530) is 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[1-(6-oxa-2-azaspiro[4.5]decan-2-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-(6-oxa-2-azaspiro[4.5]decan-2-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-(6-oxa-2-azaspiro[4.5]decan-2-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(CN6CCC7(CCCCO7)C6)CC5)nc4c3F)c12.

What is the InChIKey of 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[1-(6-oxa-2-azaspiro[4.5]decan-2-ylmethyl)cyclopropyl]methoxy]-6-propan-2-ylquinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

The InChIKey is WXJFVLUOGPFAOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H47F2N5O3/c1-4-30-34(43)10-7-26-17-29(50)18-32(35(26)30)36-31(25(2)3)19-33-38(37(36)44)46-40(47-39(33)49-20-27-8-9-28(21-49)45-27)51-24-41(12-13-41)22-48-15-14-42(23-48)11-5-6-16-52-42/h1,7,10,17-19,25,27-28,45,50H,5-6,8-9,11-16,20-24H2,2-3H3.

What are the key properties of 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[1-(6-oxa-2-azaspiro[4.5]decan-2-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-(6-oxa-2-azaspiro[4.5]decan-2-ylmethyl)cyclopropyl]methoxy]-6-propan-2-ylquinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol has a molecular weight of 707.87 g/mol, XLogP of 7.28, 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-(6-oxa-2-azaspiro[4.5]decan-2-ylmethyl)cyclopropyl]methoxy]-6-propan-2-ylquinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol is sourced from PubChem (CID 170676530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).