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

C39H45F2N5O3 — CID 174184005

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

4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[1-(8-oxa-2-azaspiro[4.5]decan-2-ylmethyl)cyclopropyl]methoxy]quinazolin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol (PubChem CID 174184005) has the molecular formula C39H45F2N5O3 and a molecular weight of 669.82 g/mol. Its IUPAC name is 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[1-(8-oxa-2-azaspiro[4.5]decan-2-ylmethyl)cyclopropyl]methoxy]quinazolin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol.

Molecular Properties

• Compound Name: 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[1-(8-oxa-2-azaspiro[4.5]decan-2-ylmethyl)cyclopropyl]methoxy]quinazolin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol
• PubChem CID: 174184005
• Molecular Formula: C39H45F2N5O3
• Molecular Weight: 669.82 g/mol
• Exact Mass: 669.35
• IUPAC Name: 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[1-(8-oxa-2-azaspiro[4.5]decan-2-ylmethyl)cyclopropyl]methoxy]quinazolin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol
• SMILES: CCc1c(F)ccc2cc(O)cc(-c3ccc4c(N5CC6CCC(C5)N6)nc(OCC5(CN6CCC7(CCOCC7)C6)CC5)nc4c3F)c12
• InChI: InChI=1S/C39H45F2N5O3/c1-2-28-32(40)8-3-24-17-27(47)18-31(33(24)28)29-6-7-30-35(34(29)41)43-37(44-36(30)46-19-25-4-5-26(20-46)42-25)49-23-39(9-10-39)22-45-14-11-38(21-45)12-15-48-16-13-38/h3,6-8,17-18,25-26,42,47H,2,4-5,9-16,19-23H2,1H3
• InChIKey: GRLBZHJLJLYSPU-UHFFFAOYSA-N
• XLogP: 6.60
• 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	669.82
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[1-(8-oxa-2-azaspiro[4.5]decan-2-ylmethyl)cyclopropyl]methoxy]quinazolin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol (CID 174184005) is 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[1-(8-oxa-2-azaspiro[4.5]decan-2-ylmethyl)cyclopropyl]methoxy]quinazolin-7-yl]-5-ethyl-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-(8-oxa-2-azaspiro[4.5]decan-2-ylmethyl)cyclopropyl]methoxy]quinazolin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol?

The canonical SMILES for 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[1-(8-oxa-2-azaspiro[4.5]decan-2-ylmethyl)cyclopropyl]methoxy]quinazolin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol is CCc1c(F)ccc2cc(O)cc(-c3ccc4c(N5CC6CCC(C5)N6)nc(OCC5(CN6CCC7(CCOCC7)C6)CC5)nc4c3F)c12.

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

The InChIKey is GRLBZHJLJLYSPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H45F2N5O3/c1-2-28-32(40)8-3-24-17-27(47)18-31(33(24)28)29-6-7-30-35(34(29)41)43-37(44-36(30)46-19-25-4-5-26(20-46)42-25)49-23-39(9-10-39)22-45-14-11-38(21-45)12-15-48-16-13-38/h3,6-8,17-18,25-26,42,47H,2,4-5,9-16,19-23H2,1H3.

What are the key properties of 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[1-(8-oxa-2-azaspiro[4.5]decan-2-ylmethyl)cyclopropyl]methoxy]quinazolin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol?

4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[1-(8-oxa-2-azaspiro[4.5]decan-2-ylmethyl)cyclopropyl]methoxy]quinazolin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol has a molecular weight of 669.82 g/mol, XLogP of 6.60, 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-(8-oxa-2-azaspiro[4.5]decan-2-ylmethyl)cyclopropyl]methoxy]quinazolin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol is sourced from PubChem (CID 174184005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).