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

C39H34F3N5O2 — CID 170676450

About 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[1-(1,3-dihydroisoindol-2-ylmethyl)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-(1,3-dihydroisoindol-2-ylmethyl)cyclopropyl]methoxy]-6,8-difluoroquinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol (PubChem CID 170676450) has the molecular formula C39H34F3N5O2 and a molecular weight of 661.73 g/mol. Its IUPAC name is 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[1-(1,3-dihydroisoindol-2-ylmethyl)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-(1,3-dihydroisoindol-2-ylmethyl)cyclopropyl]methoxy]-6,8-difluoroquinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
• PubChem CID: 170676450
• Molecular Formula: C39H34F3N5O2
• Molecular Weight: 661.73 g/mol
• Exact Mass: 661.27
• IUPAC Name: 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[1-(1,3-dihydroisoindol-2-ylmethyl)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(CN6Cc7ccccc7C6)CC5)nc4c3F)c12
• InChI: InChI=1S/C39H34F3N5O2/c1-2-28-31(40)10-7-22-13-27(48)14-29(33(22)28)34-32(41)15-30-36(35(34)42)44-38(45-37(30)47-18-25-8-9-26(19-47)43-25)49-21-39(11-12-39)20-46-16-23-5-3-4-6-24(23)17-46/h1,3-7,10,13-15,25-26,43,48H,8-9,11-12,16-21H2
• InChIKey: JWDCVSOGFUABTL-UHFFFAOYSA-N
• XLogP: 6.67
• TPSA: 73.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.73
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-(1,3-dihydroisoindol-2-ylmethyl)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-(1,3-dihydroisoindol-2-ylmethyl)cyclopropyl]methoxy]-6,8-difluoroquinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol (CID 170676450) is 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[1-(1,3-dihydroisoindol-2-ylmethyl)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-(1,3-dihydroisoindol-2-ylmethyl)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-(1,3-dihydroisoindol-2-ylmethyl)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(CN6Cc7ccccc7C6)CC5)nc4c3F)c12.

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

The InChIKey is JWDCVSOGFUABTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H34F3N5O2/c1-2-28-31(40)10-7-22-13-27(48)14-29(33(22)28)34-32(41)15-30-36(35(34)42)44-38(45-37(30)47-18-25-8-9-26(19-47)43-25)49-21-39(11-12-39)20-46-16-23-5-3-4-6-24(23)17-46/h1,3-7,10,13-15,25-26,43,48H,8-9,11-12,16-21H2.

What are the key properties of 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[1-(1,3-dihydroisoindol-2-ylmethyl)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-(1,3-dihydroisoindol-2-ylmethyl)cyclopropyl]methoxy]-6,8-difluoroquinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol has a molecular weight of 661.73 g/mol, XLogP of 6.67, 7 rotatable bonds, 2 hydrogen bond donors, and 7 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-(1,3-dihydroisoindol-2-ylmethyl)cyclopropyl]methoxy]-6,8-difluoroquinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol is sourced from PubChem (CID 170676450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).