4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-[[1-[(3-methoxyazetidin-1-yl)methyl]cyclopropyl]methoxy]quinazolin-7-yl]-5-ethynylnaphthalen-2-ol

C35H35F2N5O3 — CID 174184787

About 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-[[1-[(3-methoxyazetidin-1-yl)methyl]cyclopropyl]methoxy]quinazolin-7-yl]-5-ethynylnaphthalen-2-ol

4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-[[1-[(3-methoxyazetidin-1-yl)methyl]cyclopropyl]methoxy]quinazolin-7-yl]-5-ethynylnaphthalen-2-ol (PubChem CID 174184787) has the molecular formula C35H35F2N5O3 and a molecular weight of 611.69 g/mol. Its IUPAC name is 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-[[1-[(3-methoxyazetidin-1-yl)methyl]cyclopropyl]methoxy]quinazolin-7-yl]-5-ethynylnaphthalen-2-ol.

Molecular Properties

• Compound Name: 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-[[1-[(3-methoxyazetidin-1-yl)methyl]cyclopropyl]methoxy]quinazolin-7-yl]-5-ethynylnaphthalen-2-ol
• PubChem CID: 174184787
• Molecular Formula: C35H35F2N5O3
• Molecular Weight: 611.69 g/mol
• Exact Mass: 611.27
• IUPAC Name: 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-[[1-[(3-methoxyazetidin-1-yl)methyl]cyclopropyl]methoxy]quinazolin-7-yl]-5-ethynylnaphthalen-2-ol
• SMILES: C#Cc1cccc2cc(O)cc(-c3c(F)cc4c(N5CC6CCC(C5)N6)nc(OCC5(CN6CC(OC)C6)CC5)nc4c3F)c12
• InChI: InChI=1S/C35H35F2N5O3/c1-3-20-5-4-6-21-11-24(43)12-26(29(20)21)30-28(36)13-27-32(31(30)37)39-34(40-33(27)42-14-22-7-8-23(15-42)38-22)45-19-35(9-10-35)18-41-16-25(17-41)44-2/h1,4-6,11-13,22-23,25,38,43H,7-10,14-19H2,2H3
• InChIKey: HKZDIGIAZIGQON-UHFFFAOYSA-N
• XLogP: 4.85
• TPSA: 82.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	611.69
LogP ≤ 5	4.85
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)-6,8-difluoro-2-[[1-[(3-methoxyazetidin-1-yl)methyl]cyclopropyl]methoxy]quinazolin-7-yl]-5-ethynylnaphthalen-2-ol?

The IUPAC name of 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-[[1-[(3-methoxyazetidin-1-yl)methyl]cyclopropyl]methoxy]quinazolin-7-yl]-5-ethynylnaphthalen-2-ol (CID 174184787) is 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-[[1-[(3-methoxyazetidin-1-yl)methyl]cyclopropyl]methoxy]quinazolin-7-yl]-5-ethynylnaphthalen-2-ol.

What is the SMILES notation for 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-[[1-[(3-methoxyazetidin-1-yl)methyl]cyclopropyl]methoxy]quinazolin-7-yl]-5-ethynylnaphthalen-2-ol?

The canonical SMILES for 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-[[1-[(3-methoxyazetidin-1-yl)methyl]cyclopropyl]methoxy]quinazolin-7-yl]-5-ethynylnaphthalen-2-ol is C#Cc1cccc2cc(O)cc(-c3c(F)cc4c(N5CC6CCC(C5)N6)nc(OCC5(CN6CC(OC)C6)CC5)nc4c3F)c12.

What is the InChIKey of 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-[[1-[(3-methoxyazetidin-1-yl)methyl]cyclopropyl]methoxy]quinazolin-7-yl]-5-ethynylnaphthalen-2-ol?

The InChIKey is HKZDIGIAZIGQON-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35F2N5O3/c1-3-20-5-4-6-21-11-24(43)12-26(29(20)21)30-28(36)13-27-32(31(30)37)39-34(40-33(27)42-14-22-7-8-23(15-42)38-22)45-19-35(9-10-35)18-41-16-25(17-41)44-2/h1,4-6,11-13,22-23,25,38,43H,7-10,14-19H2,2H3.

What are the key properties of 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-[[1-[(3-methoxyazetidin-1-yl)methyl]cyclopropyl]methoxy]quinazolin-7-yl]-5-ethynylnaphthalen-2-ol?

4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-[[1-[(3-methoxyazetidin-1-yl)methyl]cyclopropyl]methoxy]quinazolin-7-yl]-5-ethynylnaphthalen-2-ol has a molecular weight of 611.69 g/mol, XLogP of 4.85, 8 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)-6,8-difluoro-2-[[1-[(3-methoxyazetidin-1-yl)methyl]cyclopropyl]methoxy]quinazolin-7-yl]-5-ethynylnaphthalen-2-ol is sourced from PubChem (CID 174184787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).