8-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-6-propan-2-ylquinazolin-2-yl]oxymethyl]cyclopropyl]methyl]-8-azabicyclo[3.2.1]octan-3-one

C41H47F2N5O3 — CID 174183832

About 8-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-6-propan-2-ylquinazolin-2-yl]oxymethyl]cyclopropyl]methyl]-8-azabicyclo[3.2.1]octan-3-one

8-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-6-propan-2-ylquinazolin-2-yl]oxymethyl]cyclopropyl]methyl]-8-azabicyclo[3.2.1]octan-3-one (PubChem CID 174183832) has the molecular formula C41H47F2N5O3 and a molecular weight of 695.86 g/mol. Its IUPAC name is 8-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-6-propan-2-ylquinazolin-2-yl]oxymethyl]cyclopropyl]methyl]-8-azabicyclo[3.2.1]octan-3-one.

Molecular Properties

• Compound Name: 8-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-6-propan-2-ylquinazolin-2-yl]oxymethyl]cyclopropyl]methyl]-8-azabicyclo[3.2.1]octan-3-one
• PubChem CID: 174183832
• Molecular Formula: C41H47F2N5O3
• Molecular Weight: 695.86 g/mol
• Exact Mass: 695.36
• IUPAC Name: 8-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-6-propan-2-ylquinazolin-2-yl]oxymethyl]cyclopropyl]methyl]-8-azabicyclo[3.2.1]octan-3-one
• SMILES: CCc1c(F)ccc2cc(O)cc(-c3c(C(C)C)cc4c(N5CC6CCC(C5)N6)nc(OCC5(CN6C7CCC6CC(=O)C7)CC5)nc4c3F)c12
• InChI: InChI=1S/C41H47F2N5O3/c1-4-30-34(42)10-5-23-13-28(49)16-32(35(23)30)36-31(22(2)3)17-33-38(37(36)43)45-40(46-39(33)47-18-24-6-7-25(19-47)44-24)51-21-41(11-12-41)20-48-26-8-9-27(48)15-29(50)14-26/h5,10,13,16-17,22,24-27,44,49H,4,6-9,11-12,14-15,18-21H2,1-3H3
• InChIKey: WJXRRIAFSIBFCX-UHFFFAOYSA-N
• XLogP: 7.42
• TPSA: 90.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.86
LogP ≤ 5	7.42
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-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-6-propan-2-ylquinazolin-2-yl]oxymethyl]cyclopropyl]methyl]-8-azabicyclo[3.2.1]octan-3-one?

The IUPAC name of 8-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-6-propan-2-ylquinazolin-2-yl]oxymethyl]cyclopropyl]methyl]-8-azabicyclo[3.2.1]octan-3-one (CID 174183832) is 8-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-6-propan-2-ylquinazolin-2-yl]oxymethyl]cyclopropyl]methyl]-8-azabicyclo[3.2.1]octan-3-one.

What is the SMILES notation for 8-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-6-propan-2-ylquinazolin-2-yl]oxymethyl]cyclopropyl]methyl]-8-azabicyclo[3.2.1]octan-3-one?

The canonical SMILES for 8-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-6-propan-2-ylquinazolin-2-yl]oxymethyl]cyclopropyl]methyl]-8-azabicyclo[3.2.1]octan-3-one is CCc1c(F)ccc2cc(O)cc(-c3c(C(C)C)cc4c(N5CC6CCC(C5)N6)nc(OCC5(CN6C7CCC6CC(=O)C7)CC5)nc4c3F)c12.

What is the InChIKey of 8-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-6-propan-2-ylquinazolin-2-yl]oxymethyl]cyclopropyl]methyl]-8-azabicyclo[3.2.1]octan-3-one?

The InChIKey is WJXRRIAFSIBFCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H47F2N5O3/c1-4-30-34(42)10-5-23-13-28(49)16-32(35(23)30)36-31(22(2)3)17-33-38(37(36)43)45-40(46-39(33)47-18-24-6-7-25(19-47)44-24)51-21-41(11-12-41)20-48-26-8-9-27(48)15-29(50)14-26/h5,10,13,16-17,22,24-27,44,49H,4,6-9,11-12,14-15,18-21H2,1-3H3.

What are the key properties of 8-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-6-propan-2-ylquinazolin-2-yl]oxymethyl]cyclopropyl]methyl]-8-azabicyclo[3.2.1]octan-3-one?

8-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-6-propan-2-ylquinazolin-2-yl]oxymethyl]cyclopropyl]methyl]-8-azabicyclo[3.2.1]octan-3-one has a molecular weight of 695.86 g/mol, XLogP of 7.42, 9 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-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-6-propan-2-ylquinazolin-2-yl]oxymethyl]cyclopropyl]methyl]-8-azabicyclo[3.2.1]octan-3-one is sourced from PubChem (CID 174183832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).