4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[1-(8-oxa-5-azaspiro[3.5]nonan-5-ylmethyl)cyclopropyl]methoxy]quinazolin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol

C38H42ClF2N5O3 — CID 174183821

About 4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[1-(8-oxa-5-azaspiro[3.5]nonan-5-ylmethyl)cyclopropyl]methoxy]quinazolin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol

4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[1-(8-oxa-5-azaspiro[3.5]nonan-5-ylmethyl)cyclopropyl]methoxy]quinazolin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol (PubChem CID 174183821) has the molecular formula C38H42ClF2N5O3 and a molecular weight of 690.24 g/mol. Its IUPAC name is 4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[1-(8-oxa-5-azaspiro[3.5]nonan-5-ylmethyl)cyclopropyl]methoxy]quinazolin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol.

Molecular Properties

• Compound Name: 4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[1-(8-oxa-5-azaspiro[3.5]nonan-5-ylmethyl)cyclopropyl]methoxy]quinazolin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol
• PubChem CID: 174183821
• Molecular Formula: C38H42ClF2N5O3
• Molecular Weight: 690.24 g/mol
• Exact Mass: 689.29
• IUPAC Name: 4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[1-(8-oxa-5-azaspiro[3.5]nonan-5-ylmethyl)cyclopropyl]methoxy]quinazolin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol
• SMILES: CCc1c(F)ccc2cc(O)cc(-c3c(Cl)cc4c(N5CC6CCC(C5)N6)nc(OCC5(CN6CCOCC67CCC7)CC5)nc4c3F)c12
• InChI: InChI=1S/C38H42ClF2N5O3/c1-2-26-30(40)7-4-22-14-25(47)15-27(31(22)26)32-29(39)16-28-34(33(32)41)43-36(44-35(28)45-17-23-5-6-24(18-45)42-23)49-20-37(10-11-37)19-46-12-13-48-21-38(46)8-3-9-38/h4,7,14-16,23-24,42,47H,2-3,5-6,8-13,17-21H2,1H3
• InChIKey: BTVNMOUWDHQOGZ-UHFFFAOYSA-N
• XLogP: 7.00
• 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	690.24
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[1-(8-oxa-5-azaspiro[3.5]nonan-5-ylmethyl)cyclopropyl]methoxy]quinazolin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol?

The IUPAC name of 4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[1-(8-oxa-5-azaspiro[3.5]nonan-5-ylmethyl)cyclopropyl]methoxy]quinazolin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol (CID 174183821) is 4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[1-(8-oxa-5-azaspiro[3.5]nonan-5-ylmethyl)cyclopropyl]methoxy]quinazolin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol.

What is the SMILES notation for 4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[1-(8-oxa-5-azaspiro[3.5]nonan-5-ylmethyl)cyclopropyl]methoxy]quinazolin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol?

The canonical SMILES for 4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[1-(8-oxa-5-azaspiro[3.5]nonan-5-ylmethyl)cyclopropyl]methoxy]quinazolin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol is CCc1c(F)ccc2cc(O)cc(-c3c(Cl)cc4c(N5CC6CCC(C5)N6)nc(OCC5(CN6CCOCC67CCC7)CC5)nc4c3F)c12.

What is the InChIKey of 4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[1-(8-oxa-5-azaspiro[3.5]nonan-5-ylmethyl)cyclopropyl]methoxy]quinazolin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol?

The InChIKey is BTVNMOUWDHQOGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42ClF2N5O3/c1-2-26-30(40)7-4-22-14-25(47)15-27(31(22)26)32-29(39)16-28-34(33(32)41)43-36(44-35(28)45-17-23-5-6-24(18-45)42-23)49-20-37(10-11-37)19-46-12-13-48-21-38(46)8-3-9-38/h4,7,14-16,23-24,42,47H,2-3,5-6,8-13,17-21H2,1H3.

What are the key properties of 4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[1-(8-oxa-5-azaspiro[3.5]nonan-5-ylmethyl)cyclopropyl]methoxy]quinazolin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol?

4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[1-(8-oxa-5-azaspiro[3.5]nonan-5-ylmethyl)cyclopropyl]methoxy]quinazolin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol has a molecular weight of 690.24 g/mol, XLogP of 7.00, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[1-(8-oxa-5-azaspiro[3.5]nonan-5-ylmethyl)cyclopropyl]methoxy]quinazolin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol is sourced from PubChem (CID 174183821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).