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

C38H41F2N5O3 — CID 174185049

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

4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[1-[(4-methoxypiperidin-1-yl)methyl]cyclopropyl]methoxy]-6-methylquinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol (PubChem CID 174185049) has the molecular formula C38H41F2N5O3 and a molecular weight of 653.77 g/mol. Its IUPAC name is 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[1-[(4-methoxypiperidin-1-yl)methyl]cyclopropyl]methoxy]-6-methylquinazolin-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-2-[[1-[(4-methoxypiperidin-1-yl)methyl]cyclopropyl]methoxy]-6-methylquinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
• PubChem CID: 174185049
• Molecular Formula: C38H41F2N5O3
• Molecular Weight: 653.77 g/mol
• Exact Mass: 653.32
• IUPAC Name: 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[1-[(4-methoxypiperidin-1-yl)methyl]cyclopropyl]methoxy]-6-methylquinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3c(C)cc4c(N5CC6CCC(C5)N6)nc(OCC5(CN6CCC(OC)CC6)CC5)nc4c3F)c12
• InChI: InChI=1S/C38H41F2N5O3/c1-4-28-31(39)8-5-23-16-26(46)17-29(33(23)28)32-22(2)15-30-35(34(32)40)42-37(43-36(30)45-18-24-6-7-25(19-45)41-24)48-21-38(11-12-38)20-44-13-9-27(47-3)10-14-44/h1,5,8,15-17,24-25,27,41,46H,6-7,9-14,18-21H2,2-3H3
• InChIKey: HAGDQSQKBYLWKN-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 82.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.77
LogP ≤ 5	5.93
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-2-[[1-[(4-methoxypiperidin-1-yl)methyl]cyclopropyl]methoxy]-6-methylquinazolin-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-2-[[1-[(4-methoxypiperidin-1-yl)methyl]cyclopropyl]methoxy]-6-methylquinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol (CID 174185049) is 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[1-[(4-methoxypiperidin-1-yl)methyl]cyclopropyl]methoxy]-6-methylquinazolin-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-2-[[1-[(4-methoxypiperidin-1-yl)methyl]cyclopropyl]methoxy]-6-methylquinazolin-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-2-[[1-[(4-methoxypiperidin-1-yl)methyl]cyclopropyl]methoxy]-6-methylquinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol is C#Cc1c(F)ccc2cc(O)cc(-c3c(C)cc4c(N5CC6CCC(C5)N6)nc(OCC5(CN6CCC(OC)CC6)CC5)nc4c3F)c12.

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

The InChIKey is HAGDQSQKBYLWKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H41F2N5O3/c1-4-28-31(39)8-5-23-16-26(46)17-29(33(23)28)32-22(2)15-30-35(34(32)40)42-37(43-36(30)45-18-24-6-7-25(19-45)41-24)48-21-38(11-12-38)20-44-13-9-27(47-3)10-14-44/h1,5,8,15-17,24-25,27,41,46H,6-7,9-14,18-21H2,2-3H3.

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

4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[1-[(4-methoxypiperidin-1-yl)methyl]cyclopropyl]methoxy]-6-methylquinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol has a molecular weight of 653.77 g/mol, XLogP of 5.93, 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)-8-fluoro-2-[[1-[(4-methoxypiperidin-1-yl)methyl]cyclopropyl]methoxy]-6-methylquinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol is sourced from PubChem (CID 174185049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).