4-[2-[[1-(3,6-diazabicyclo[3.2.0]heptan-6-ylmethyl)cyclopropyl]methoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoroquinazolin-7-yl]-5-ethynylnaphthalen-2-ol

C36H36F2N6O2 — CID 174184604

About 4-[2-[[1-(3,6-diazabicyclo[3.2.0]heptan-6-ylmethyl)cyclopropyl]methoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoroquinazolin-7-yl]-5-ethynylnaphthalen-2-ol

4-[2-[[1-(3,6-diazabicyclo[3.2.0]heptan-6-ylmethyl)cyclopropyl]methoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoroquinazolin-7-yl]-5-ethynylnaphthalen-2-ol (PubChem CID 174184604) has the molecular formula C36H36F2N6O2 and a molecular weight of 622.72 g/mol. Its IUPAC name is 4-[2-[[1-(3,6-diazabicyclo[3.2.0]heptan-6-ylmethyl)cyclopropyl]methoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoroquinazolin-7-yl]-5-ethynylnaphthalen-2-ol.

Molecular Properties

• Compound Name: 4-[2-[[1-(3,6-diazabicyclo[3.2.0]heptan-6-ylmethyl)cyclopropyl]methoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoroquinazolin-7-yl]-5-ethynylnaphthalen-2-ol
• PubChem CID: 174184604
• Molecular Formula: C36H36F2N6O2
• Molecular Weight: 622.72 g/mol
• Exact Mass: 622.29
• IUPAC Name: 4-[2-[[1-(3,6-diazabicyclo[3.2.0]heptan-6-ylmethyl)cyclopropyl]methoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoroquinazolin-7-yl]-5-ethynylnaphthalen-2-ol
• SMILES: C#Cc1cccc2cc(O)cc(-c3c(F)cc4c(N5CC6CCC(C5)N6)nc(OCC5(CN6CC7CNCC76)CC5)nc4c3F)c12
• InChI: InChI=1S/C36H36F2N6O2/c1-2-20-4-3-5-21-10-25(45)11-26(30(20)21)31-28(37)12-27-33(32(31)38)41-35(42-34(27)43-16-23-6-7-24(17-43)40-23)46-19-36(8-9-36)18-44-15-22-13-39-14-29(22)44/h1,3-5,10-12,22-24,29,39-40,45H,6-9,13-19H2
• InChIKey: PDKFKNHLLCVVOH-UHFFFAOYSA-N
• XLogP: 4.42
• TPSA: 85.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	622.72
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	3
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-[2-[[1-(3,6-diazabicyclo[3.2.0]heptan-6-ylmethyl)cyclopropyl]methoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoroquinazolin-7-yl]-5-ethynylnaphthalen-2-ol?

The IUPAC name of 4-[2-[[1-(3,6-diazabicyclo[3.2.0]heptan-6-ylmethyl)cyclopropyl]methoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoroquinazolin-7-yl]-5-ethynylnaphthalen-2-ol (CID 174184604) is 4-[2-[[1-(3,6-diazabicyclo[3.2.0]heptan-6-ylmethyl)cyclopropyl]methoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoroquinazolin-7-yl]-5-ethynylnaphthalen-2-ol.

What is the SMILES notation for 4-[2-[[1-(3,6-diazabicyclo[3.2.0]heptan-6-ylmethyl)cyclopropyl]methoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoroquinazolin-7-yl]-5-ethynylnaphthalen-2-ol?

The canonical SMILES for 4-[2-[[1-(3,6-diazabicyclo[3.2.0]heptan-6-ylmethyl)cyclopropyl]methoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoroquinazolin-7-yl]-5-ethynylnaphthalen-2-ol is C#Cc1cccc2cc(O)cc(-c3c(F)cc4c(N5CC6CCC(C5)N6)nc(OCC5(CN6CC7CNCC76)CC5)nc4c3F)c12.

What is the InChIKey of 4-[2-[[1-(3,6-diazabicyclo[3.2.0]heptan-6-ylmethyl)cyclopropyl]methoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoroquinazolin-7-yl]-5-ethynylnaphthalen-2-ol?

The InChIKey is PDKFKNHLLCVVOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36F2N6O2/c1-2-20-4-3-5-21-10-25(45)11-26(30(20)21)31-28(37)12-27-33(32(31)38)41-35(42-34(27)43-16-23-6-7-24(17-43)40-23)46-19-36(8-9-36)18-44-15-22-13-39-14-29(22)44/h1,3-5,10-12,22-24,29,39-40,45H,6-9,13-19H2.

What are the key properties of 4-[2-[[1-(3,6-diazabicyclo[3.2.0]heptan-6-ylmethyl)cyclopropyl]methoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoroquinazolin-7-yl]-5-ethynylnaphthalen-2-ol?

4-[2-[[1-(3,6-diazabicyclo[3.2.0]heptan-6-ylmethyl)cyclopropyl]methoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoroquinazolin-7-yl]-5-ethynylnaphthalen-2-ol has a molecular weight of 622.72 g/mol, XLogP of 4.42, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[[1-(3,6-diazabicyclo[3.2.0]heptan-6-ylmethyl)cyclopropyl]methoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoroquinazolin-7-yl]-5-ethynylnaphthalen-2-ol is sourced from PubChem (CID 174184604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).