4-[8-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[1-(4-oxa-7-azaspiro[2.5]octan-7-ylmethyl)cyclopropyl]methoxy]-6-propan-2-ylquinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol

C40H43ClFN5O3 — CID 170676432

About 4-[8-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[1-(4-oxa-7-azaspiro[2.5]octan-7-ylmethyl)cyclopropyl]methoxy]-6-propan-2-ylquinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol

4-[8-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[1-(4-oxa-7-azaspiro[2.5]octan-7-ylmethyl)cyclopropyl]methoxy]-6-propan-2-ylquinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol (PubChem CID 170676432) has the molecular formula C40H43ClFN5O3 and a molecular weight of 696.27 g/mol. Its IUPAC name is 4-[8-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[1-(4-oxa-7-azaspiro[2.5]octan-7-ylmethyl)cyclopropyl]methoxy]-6-propan-2-ylquinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol.

Molecular Properties

• Compound Name: 4-[8-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[1-(4-oxa-7-azaspiro[2.5]octan-7-ylmethyl)cyclopropyl]methoxy]-6-propan-2-ylquinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
• PubChem CID: 170676432
• Molecular Formula: C40H43ClFN5O3
• Molecular Weight: 696.27 g/mol
• Exact Mass: 695.30
• IUPAC Name: 4-[8-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[1-(4-oxa-7-azaspiro[2.5]octan-7-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(CN6CCOC7(CC7)C6)CC5)nc4c3Cl)c12
• InChI: InChI=1S/C40H43ClFN5O3/c1-4-28-32(42)8-5-24-15-27(48)16-30(33(24)28)34-29(23(2)3)17-31-36(35(34)41)44-38(45-37(31)47-18-25-6-7-26(19-47)43-25)49-22-39(9-10-39)20-46-13-14-50-40(21-46)11-12-40/h1,5,8,15-17,23,25-26,43,48H,6-7,9-14,18-22H2,2-3H3
• InChIKey: HSRHSWZLIHXRBP-UHFFFAOYSA-N
• XLogP: 7.02
• TPSA: 82.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.27
LogP ≤ 5	7.02
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-[8-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[1-(4-oxa-7-azaspiro[2.5]octan-7-ylmethyl)cyclopropyl]methoxy]-6-propan-2-ylquinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

The IUPAC name of 4-[8-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[1-(4-oxa-7-azaspiro[2.5]octan-7-ylmethyl)cyclopropyl]methoxy]-6-propan-2-ylquinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol (CID 170676432) is 4-[8-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[1-(4-oxa-7-azaspiro[2.5]octan-7-ylmethyl)cyclopropyl]methoxy]-6-propan-2-ylquinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol.

What is the SMILES notation for 4-[8-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[1-(4-oxa-7-azaspiro[2.5]octan-7-ylmethyl)cyclopropyl]methoxy]-6-propan-2-ylquinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

The canonical SMILES for 4-[8-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[1-(4-oxa-7-azaspiro[2.5]octan-7-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(CN6CCOC7(CC7)C6)CC5)nc4c3Cl)c12.

What is the InChIKey of 4-[8-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[1-(4-oxa-7-azaspiro[2.5]octan-7-ylmethyl)cyclopropyl]methoxy]-6-propan-2-ylquinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

The InChIKey is HSRHSWZLIHXRBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H43ClFN5O3/c1-4-28-32(42)8-5-24-15-27(48)16-30(33(24)28)34-29(23(2)3)17-31-36(35(34)41)44-38(45-37(31)47-18-25-6-7-26(19-47)43-25)49-22-39(9-10-39)20-46-13-14-50-40(21-46)11-12-40/h1,5,8,15-17,23,25-26,43,48H,6-7,9-14,18-22H2,2-3H3.

What are the key properties of 4-[8-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[1-(4-oxa-7-azaspiro[2.5]octan-7-ylmethyl)cyclopropyl]methoxy]-6-propan-2-ylquinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

4-[8-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[1-(4-oxa-7-azaspiro[2.5]octan-7-ylmethyl)cyclopropyl]methoxy]-6-propan-2-ylquinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol has a molecular weight of 696.27 g/mol, XLogP of 7.02, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[8-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[1-(4-oxa-7-azaspiro[2.5]octan-7-ylmethyl)cyclopropyl]methoxy]-6-propan-2-ylquinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol is sourced from PubChem (CID 170676432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).