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

C37H38F3N5O3 — CID 170926383

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

4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[1-[(2,2-dimethylmorpholin-4-yl)methyl]cyclopropyl]methoxy]-6,8-difluoroquinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol (PubChem CID 170926383) has the molecular formula C37H38F3N5O3 and a molecular weight of 657.74 g/mol. Its IUPAC name is 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[1-[(2,2-dimethylmorpholin-4-yl)methyl]cyclopropyl]methoxy]-6,8-difluoroquinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol.

Molecular Properties

• Compound Name: 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[1-[(2,2-dimethylmorpholin-4-yl)methyl]cyclopropyl]methoxy]-6,8-difluoroquinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
• PubChem CID: 170926383
• Molecular Formula: C37H38F3N5O3
• Molecular Weight: 657.74 g/mol
• Exact Mass: 657.29
• IUPAC Name: 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[1-[(2,2-dimethylmorpholin-4-yl)methyl]cyclopropyl]methoxy]-6,8-difluoroquinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3c(F)cc4c(N5CC6CCC(C5)N6)nc(OCC5(CN6CCOC(C)(C)C6)CC5)nc4c3F)c12
• InChI: InChI=1S/C37H38F3N5O3/c1-4-25-28(38)8-5-21-13-24(46)14-26(30(21)25)31-29(39)15-27-33(32(31)40)42-35(43-34(27)45-16-22-6-7-23(17-45)41-22)47-20-37(9-10-37)19-44-11-12-48-36(2,3)18-44/h1,5,8,13-15,22-23,41,46H,6-7,9-12,16-20H2,2-3H3
• InChIKey: RIQYJGCDSUMEIO-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 82.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.74
LogP ≤ 5	5.76
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)-2-[[1-[(2,2-dimethylmorpholin-4-yl)methyl]cyclopropyl]methoxy]-6,8-difluoroquinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

The IUPAC name of 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[1-[(2,2-dimethylmorpholin-4-yl)methyl]cyclopropyl]methoxy]-6,8-difluoroquinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol (CID 170926383) is 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[1-[(2,2-dimethylmorpholin-4-yl)methyl]cyclopropyl]methoxy]-6,8-difluoroquinazolin-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)-2-[[1-[(2,2-dimethylmorpholin-4-yl)methyl]cyclopropyl]methoxy]-6,8-difluoroquinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

The canonical SMILES for 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[1-[(2,2-dimethylmorpholin-4-yl)methyl]cyclopropyl]methoxy]-6,8-difluoroquinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol is C#Cc1c(F)ccc2cc(O)cc(-c3c(F)cc4c(N5CC6CCC(C5)N6)nc(OCC5(CN6CCOC(C)(C)C6)CC5)nc4c3F)c12.

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

The InChIKey is RIQYJGCDSUMEIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38F3N5O3/c1-4-25-28(38)8-5-21-13-24(46)14-26(30(21)25)31-29(39)15-27-33(32(31)40)42-35(43-34(27)45-16-22-6-7-23(17-45)41-22)47-20-37(9-10-37)19-44-11-12-48-36(2,3)18-44/h1,5,8,13-15,22-23,41,46H,6-7,9-12,16-20H2,2-3H3.

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

4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[1-[(2,2-dimethylmorpholin-4-yl)methyl]cyclopropyl]methoxy]-6,8-difluoroquinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol has a molecular weight of 657.74 g/mol, XLogP of 5.76, 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)-2-[[1-[(2,2-dimethylmorpholin-4-yl)methyl]cyclopropyl]methoxy]-6,8-difluoroquinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol is sourced from PubChem (CID 170926383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).