4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-6-methyl-2-[[1-(1,4-oxazepan-4-ylmethyl)cyclopropyl]methoxy]quinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol

C37H39F2N5O3 — CID 174185037

About 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-6-methyl-2-[[1-(1,4-oxazepan-4-ylmethyl)cyclopropyl]methoxy]quinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol

4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-6-methyl-2-[[1-(1,4-oxazepan-4-ylmethyl)cyclopropyl]methoxy]quinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol (PubChem CID 174185037) has the molecular formula C37H39F2N5O3 and a molecular weight of 639.75 g/mol. Its IUPAC name is 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-6-methyl-2-[[1-(1,4-oxazepan-4-ylmethyl)cyclopropyl]methoxy]quinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol.

Molecular Properties

• Compound Name: 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-6-methyl-2-[[1-(1,4-oxazepan-4-ylmethyl)cyclopropyl]methoxy]quinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
• PubChem CID: 174185037
• Molecular Formula: C37H39F2N5O3
• Molecular Weight: 639.75 g/mol
• Exact Mass: 639.30
• IUPAC Name: 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-6-methyl-2-[[1-(1,4-oxazepan-4-ylmethyl)cyclopropyl]methoxy]quinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3c(C)cc4c(N5CC6CCC(C5)N6)nc(OCC5(CN6CCCOCC6)CC5)nc4c3F)c12
• InChI: InChI=1S/C37H39F2N5O3/c1-3-27-30(38)8-5-23-16-26(45)17-28(32(23)27)31-22(2)15-29-34(33(31)39)41-36(42-35(29)44-18-24-6-7-25(19-44)40-24)47-21-37(9-10-37)20-43-11-4-13-46-14-12-43/h1,5,8,15-17,24-25,40,45H,4,6-7,9-14,18-21H2,2H3
• InChIKey: DXKGSPVTGQVILO-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 82.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.75
LogP ≤ 5	5.55
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-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-6-methyl-2-[[1-(1,4-oxazepan-4-ylmethyl)cyclopropyl]methoxy]quinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

The IUPAC name of 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-6-methyl-2-[[1-(1,4-oxazepan-4-ylmethyl)cyclopropyl]methoxy]quinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol (CID 174185037) is 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-6-methyl-2-[[1-(1,4-oxazepan-4-ylmethyl)cyclopropyl]methoxy]quinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol.

What is the SMILES notation for 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-6-methyl-2-[[1-(1,4-oxazepan-4-ylmethyl)cyclopropyl]methoxy]quinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

The canonical SMILES for 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-6-methyl-2-[[1-(1,4-oxazepan-4-ylmethyl)cyclopropyl]methoxy]quinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol is C#Cc1c(F)ccc2cc(O)cc(-c3c(C)cc4c(N5CC6CCC(C5)N6)nc(OCC5(CN6CCCOCC6)CC5)nc4c3F)c12.

What is the InChIKey of 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-6-methyl-2-[[1-(1,4-oxazepan-4-ylmethyl)cyclopropyl]methoxy]quinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

The InChIKey is DXKGSPVTGQVILO-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39F2N5O3/c1-3-27-30(38)8-5-23-16-26(45)17-28(32(23)27)31-22(2)15-29-34(33(31)39)41-36(42-35(29)44-18-24-6-7-25(19-44)40-24)47-21-37(9-10-37)20-43-11-4-13-46-14-12-43/h1,5,8,15-17,24-25,40,45H,4,6-7,9-14,18-21H2,2H3.

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

4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-6-methyl-2-[[1-(1,4-oxazepan-4-ylmethyl)cyclopropyl]methoxy]quinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol has a molecular weight of 639.75 g/mol, XLogP of 5.55, 7 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-6-methyl-2-[[1-(1,4-oxazepan-4-ylmethyl)cyclopropyl]methoxy]quinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol is sourced from PubChem (CID 174185037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).