4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[1-(5-oxa-2-azaspiro[3.4]octan-2-ylmethyl)cyclopropyl]methoxy]quinazoline-6-carbonitrile

C38H36F2N6O3 — CID 174184067

About 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[1-(5-oxa-2-azaspiro[3.4]octan-2-ylmethyl)cyclopropyl]methoxy]quinazoline-6-carbonitrile

4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[1-(5-oxa-2-azaspiro[3.4]octan-2-ylmethyl)cyclopropyl]methoxy]quinazoline-6-carbonitrile (PubChem CID 174184067) has the molecular formula C38H36F2N6O3 and a molecular weight of 662.74 g/mol. Its IUPAC name is 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[1-(5-oxa-2-azaspiro[3.4]octan-2-ylmethyl)cyclopropyl]methoxy]quinazoline-6-carbonitrile.

Molecular Properties

• Compound Name: 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[1-(5-oxa-2-azaspiro[3.4]octan-2-ylmethyl)cyclopropyl]methoxy]quinazoline-6-carbonitrile
• PubChem CID: 174184067
• Molecular Formula: C38H36F2N6O3
• Molecular Weight: 662.74 g/mol
• Exact Mass: 662.28
• IUPAC Name: 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[1-(5-oxa-2-azaspiro[3.4]octan-2-ylmethyl)cyclopropyl]methoxy]quinazoline-6-carbonitrile
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3c(C#N)cc4c(N5CC6CCC(C5)N6)nc(OCC5(CN6CC7(CCCO7)C6)CC5)nc4c3F)c12
• InChI: InChI=1S/C38H36F2N6O3/c1-2-27-30(39)7-4-22-12-26(47)14-28(31(22)27)32-23(15-41)13-29-34(33(32)40)43-36(44-35(29)46-16-24-5-6-25(17-46)42-24)48-21-37(9-10-37)18-45-19-38(20-45)8-3-11-49-38/h1,4,7,12-14,24-25,42,47H,3,5-6,8-11,16-21H2
• InChIKey: CTDLNWHOHQLUFJ-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 106.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.74
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[1-(5-oxa-2-azaspiro[3.4]octan-2-ylmethyl)cyclopropyl]methoxy]quinazoline-6-carbonitrile?

The IUPAC name of 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[1-(5-oxa-2-azaspiro[3.4]octan-2-ylmethyl)cyclopropyl]methoxy]quinazoline-6-carbonitrile (CID 174184067) is 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[1-(5-oxa-2-azaspiro[3.4]octan-2-ylmethyl)cyclopropyl]methoxy]quinazoline-6-carbonitrile.

What is the SMILES notation for 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[1-(5-oxa-2-azaspiro[3.4]octan-2-ylmethyl)cyclopropyl]methoxy]quinazoline-6-carbonitrile?

The canonical SMILES for 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[1-(5-oxa-2-azaspiro[3.4]octan-2-ylmethyl)cyclopropyl]methoxy]quinazoline-6-carbonitrile is C#Cc1c(F)ccc2cc(O)cc(-c3c(C#N)cc4c(N5CC6CCC(C5)N6)nc(OCC5(CN6CC7(CCCO7)C6)CC5)nc4c3F)c12.

What is the InChIKey of 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[1-(5-oxa-2-azaspiro[3.4]octan-2-ylmethyl)cyclopropyl]methoxy]quinazoline-6-carbonitrile?

The InChIKey is CTDLNWHOHQLUFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H36F2N6O3/c1-2-27-30(39)7-4-22-12-26(47)14-28(31(22)27)32-23(15-41)13-29-34(33(32)40)43-36(44-35(29)46-16-24-5-6-25(17-46)42-24)48-21-37(9-10-37)18-45-19-38(20-45)8-3-11-49-38/h1,4,7,12-14,24-25,42,47H,3,5-6,8-11,16-21H2.

What are the key properties of 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[1-(5-oxa-2-azaspiro[3.4]octan-2-ylmethyl)cyclopropyl]methoxy]quinazoline-6-carbonitrile?

4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[1-(5-oxa-2-azaspiro[3.4]octan-2-ylmethyl)cyclopropyl]methoxy]quinazoline-6-carbonitrile has a molecular weight of 662.74 g/mol, XLogP of 5.25, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[1-(5-oxa-2-azaspiro[3.4]octan-2-ylmethyl)cyclopropyl]methoxy]quinazoline-6-carbonitrile is sourced from PubChem (CID 174184067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).