7-(7-chloro-8-ethynyl-3-hydroxynaphthalen-1-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[1-(4-oxa-7-azaspiro[2.5]octan-7-ylmethyl)cyclopropyl]methoxy]quinazoline-6-carbonitrile

C38H36ClFN6O3 — CID 174183636

About 7-(7-chloro-8-ethynyl-3-hydroxynaphthalen-1-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[1-(4-oxa-7-azaspiro[2.5]octan-7-ylmethyl)cyclopropyl]methoxy]quinazoline-6-carbonitrile

7-(7-chloro-8-ethynyl-3-hydroxynaphthalen-1-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[1-(4-oxa-7-azaspiro[2.5]octan-7-ylmethyl)cyclopropyl]methoxy]quinazoline-6-carbonitrile (PubChem CID 174183636) has the molecular formula C38H36ClFN6O3 and a molecular weight of 679.20 g/mol. Its IUPAC name is 7-(7-chloro-8-ethynyl-3-hydroxynaphthalen-1-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[1-(4-oxa-7-azaspiro[2.5]octan-7-ylmethyl)cyclopropyl]methoxy]quinazoline-6-carbonitrile.

Molecular Properties

• Compound Name: 7-(7-chloro-8-ethynyl-3-hydroxynaphthalen-1-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[1-(4-oxa-7-azaspiro[2.5]octan-7-ylmethyl)cyclopropyl]methoxy]quinazoline-6-carbonitrile
• PubChem CID: 174183636
• Molecular Formula: C38H36ClFN6O3
• Molecular Weight: 679.20 g/mol
• Exact Mass: 678.25
• IUPAC Name: 7-(7-chloro-8-ethynyl-3-hydroxynaphthalen-1-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[1-(4-oxa-7-azaspiro[2.5]octan-7-ylmethyl)cyclopropyl]methoxy]quinazoline-6-carbonitrile
• SMILES: C#Cc1c(Cl)ccc2cc(O)cc(-c3c(C#N)cc4c(N5CC6CCC(C5)N6)nc(OCC5(CN6CCOC7(CC7)C6)CC5)nc4c3F)c12
• InChI: InChI=1S/C38H36ClFN6O3/c1-2-27-30(39)6-3-22-13-26(47)15-28(31(22)27)32-23(16-41)14-29-34(33(32)40)43-36(44-35(29)46-17-24-4-5-25(18-46)42-24)48-21-37(7-8-37)19-45-11-12-49-38(20-45)9-10-38/h1,3,6,13-15,24-25,42,47H,4-5,7-12,17-21H2
• InChIKey: OMLXDKCGZWPDAD-UHFFFAOYSA-N
• XLogP: 5.77
• 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	679.20
LogP ≤ 5	5.77
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 7-(7-chloro-8-ethynyl-3-hydroxynaphthalen-1-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[1-(4-oxa-7-azaspiro[2.5]octan-7-ylmethyl)cyclopropyl]methoxy]quinazoline-6-carbonitrile?

The IUPAC name of 7-(7-chloro-8-ethynyl-3-hydroxynaphthalen-1-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[1-(4-oxa-7-azaspiro[2.5]octan-7-ylmethyl)cyclopropyl]methoxy]quinazoline-6-carbonitrile (CID 174183636) is 7-(7-chloro-8-ethynyl-3-hydroxynaphthalen-1-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[1-(4-oxa-7-azaspiro[2.5]octan-7-ylmethyl)cyclopropyl]methoxy]quinazoline-6-carbonitrile.

What is the SMILES notation for 7-(7-chloro-8-ethynyl-3-hydroxynaphthalen-1-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[1-(4-oxa-7-azaspiro[2.5]octan-7-ylmethyl)cyclopropyl]methoxy]quinazoline-6-carbonitrile?

The canonical SMILES for 7-(7-chloro-8-ethynyl-3-hydroxynaphthalen-1-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[1-(4-oxa-7-azaspiro[2.5]octan-7-ylmethyl)cyclopropyl]methoxy]quinazoline-6-carbonitrile is C#Cc1c(Cl)ccc2cc(O)cc(-c3c(C#N)cc4c(N5CC6CCC(C5)N6)nc(OCC5(CN6CCOC7(CC7)C6)CC5)nc4c3F)c12.

What is the InChIKey of 7-(7-chloro-8-ethynyl-3-hydroxynaphthalen-1-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[1-(4-oxa-7-azaspiro[2.5]octan-7-ylmethyl)cyclopropyl]methoxy]quinazoline-6-carbonitrile?

The InChIKey is OMLXDKCGZWPDAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H36ClFN6O3/c1-2-27-30(39)6-3-22-13-26(47)15-28(31(22)27)32-23(16-41)14-29-34(33(32)40)43-36(44-35(29)46-17-24-4-5-25(18-46)42-24)48-21-37(7-8-37)19-45-11-12-49-38(20-45)9-10-38/h1,3,6,13-15,24-25,42,47H,4-5,7-12,17-21H2.

What are the key properties of 7-(7-chloro-8-ethynyl-3-hydroxynaphthalen-1-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[1-(4-oxa-7-azaspiro[2.5]octan-7-ylmethyl)cyclopropyl]methoxy]quinazoline-6-carbonitrile?

7-(7-chloro-8-ethynyl-3-hydroxynaphthalen-1-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[1-(4-oxa-7-azaspiro[2.5]octan-7-ylmethyl)cyclopropyl]methoxy]quinazoline-6-carbonitrile has a molecular weight of 679.20 g/mol, XLogP of 5.77, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(7-chloro-8-ethynyl-3-hydroxynaphthalen-1-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[1-(4-oxa-7-azaspiro[2.5]octan-7-ylmethyl)cyclopropyl]methoxy]quinazoline-6-carbonitrile is sourced from PubChem (CID 174183636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).