8-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(7,8-difluoro-3-hydroxynaphthalen-1-yl)-6,8-difluoroquinazolin-2-yl]oxymethyl]cyclopropyl]methyl]-8-azabicyclo[3.2.1]octane-3-carbonitrile

C37H36F4N6O2 — CID 174184754

About 8-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(7,8-difluoro-3-hydroxynaphthalen-1-yl)-6,8-difluoroquinazolin-2-yl]oxymethyl]cyclopropyl]methyl]-8-azabicyclo[3.2.1]octane-3-carbonitrile

8-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(7,8-difluoro-3-hydroxynaphthalen-1-yl)-6,8-difluoroquinazolin-2-yl]oxymethyl]cyclopropyl]methyl]-8-azabicyclo[3.2.1]octane-3-carbonitrile (PubChem CID 174184754) has the molecular formula C37H36F4N6O2 and a molecular weight of 672.73 g/mol. Its IUPAC name is 8-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(7,8-difluoro-3-hydroxynaphthalen-1-yl)-6,8-difluoroquinazolin-2-yl]oxymethyl]cyclopropyl]methyl]-8-azabicyclo[3.2.1]octane-3-carbonitrile.

Molecular Properties

• Compound Name: 8-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(7,8-difluoro-3-hydroxynaphthalen-1-yl)-6,8-difluoroquinazolin-2-yl]oxymethyl]cyclopropyl]methyl]-8-azabicyclo[3.2.1]octane-3-carbonitrile
• PubChem CID: 174184754
• Molecular Formula: C37H36F4N6O2
• Molecular Weight: 672.73 g/mol
• Exact Mass: 672.28
• IUPAC Name: 8-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(7,8-difluoro-3-hydroxynaphthalen-1-yl)-6,8-difluoroquinazolin-2-yl]oxymethyl]cyclopropyl]methyl]-8-azabicyclo[3.2.1]octane-3-carbonitrile
• SMILES: N#CC1CC2CCC(C1)N2CC1(COc2nc(N3CC4CCC(C3)N4)c3cc(F)c(-c4cc(O)cc5ccc(F)c(F)c45)c(F)c3n2)CC1
• InChI: InChI=1S/C37H36F4N6O2/c38-28-6-1-20-11-25(48)12-26(30(20)32(28)40)31-29(39)13-27-34(33(31)41)44-36(45-35(27)46-15-21-2-3-22(16-46)43-21)49-18-37(7-8-37)17-47-23-4-5-24(47)10-19(9-23)14-42/h1,6,11-13,19,21-24,43,48H,2-5,7-10,15-18H2
• InChIKey: JKIKESVWMHYRKT-UHFFFAOYSA-N
• XLogP: 6.58
• TPSA: 97.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.73
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 8-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(7,8-difluoro-3-hydroxynaphthalen-1-yl)-6,8-difluoroquinazolin-2-yl]oxymethyl]cyclopropyl]methyl]-8-azabicyclo[3.2.1]octane-3-carbonitrile?

The IUPAC name of 8-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(7,8-difluoro-3-hydroxynaphthalen-1-yl)-6,8-difluoroquinazolin-2-yl]oxymethyl]cyclopropyl]methyl]-8-azabicyclo[3.2.1]octane-3-carbonitrile (CID 174184754) is 8-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(7,8-difluoro-3-hydroxynaphthalen-1-yl)-6,8-difluoroquinazolin-2-yl]oxymethyl]cyclopropyl]methyl]-8-azabicyclo[3.2.1]octane-3-carbonitrile.

What is the SMILES notation for 8-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(7,8-difluoro-3-hydroxynaphthalen-1-yl)-6,8-difluoroquinazolin-2-yl]oxymethyl]cyclopropyl]methyl]-8-azabicyclo[3.2.1]octane-3-carbonitrile?

The canonical SMILES for 8-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(7,8-difluoro-3-hydroxynaphthalen-1-yl)-6,8-difluoroquinazolin-2-yl]oxymethyl]cyclopropyl]methyl]-8-azabicyclo[3.2.1]octane-3-carbonitrile is N#CC1CC2CCC(C1)N2CC1(COc2nc(N3CC4CCC(C3)N4)c3cc(F)c(-c4cc(O)cc5ccc(F)c(F)c45)c(F)c3n2)CC1.

What is the InChIKey of 8-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(7,8-difluoro-3-hydroxynaphthalen-1-yl)-6,8-difluoroquinazolin-2-yl]oxymethyl]cyclopropyl]methyl]-8-azabicyclo[3.2.1]octane-3-carbonitrile?

The InChIKey is JKIKESVWMHYRKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36F4N6O2/c38-28-6-1-20-11-25(48)12-26(30(20)32(28)40)31-29(39)13-27-34(33(31)41)44-36(45-35(27)46-15-21-2-3-22(16-46)43-21)49-18-37(7-8-37)17-47-23-4-5-24(47)10-19(9-23)14-42/h1,6,11-13,19,21-24,43,48H,2-5,7-10,15-18H2.

What are the key properties of 8-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(7,8-difluoro-3-hydroxynaphthalen-1-yl)-6,8-difluoroquinazolin-2-yl]oxymethyl]cyclopropyl]methyl]-8-azabicyclo[3.2.1]octane-3-carbonitrile?

8-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(7,8-difluoro-3-hydroxynaphthalen-1-yl)-6,8-difluoroquinazolin-2-yl]oxymethyl]cyclopropyl]methyl]-8-azabicyclo[3.2.1]octane-3-carbonitrile has a molecular weight of 672.73 g/mol, XLogP of 6.58, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(7,8-difluoro-3-hydroxynaphthalen-1-yl)-6,8-difluoroquinazolin-2-yl]oxymethyl]cyclopropyl]methyl]-8-azabicyclo[3.2.1]octane-3-carbonitrile is sourced from PubChem (CID 174184754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).