4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[(5,5-difluoro-1-methylpiperidin-3-yl)methoxy]-8-fluoroquinazolin-7-yl]naphthalen-2-ol

C31H31ClF3N5O2 — CID 166929081

About 4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[(5,5-difluoro-1-methylpiperidin-3-yl)methoxy]-8-fluoroquinazolin-7-yl]naphthalen-2-ol

4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[(5,5-difluoro-1-methylpiperidin-3-yl)methoxy]-8-fluoroquinazolin-7-yl]naphthalen-2-ol (PubChem CID 166929081) has the molecular formula C31H31ClF3N5O2 and a molecular weight of 598.07 g/mol. Its IUPAC name is 4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[(5,5-difluoro-1-methylpiperidin-3-yl)methoxy]-8-fluoroquinazolin-7-yl]naphthalen-2-ol.

Molecular Properties

• Compound Name: 4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[(5,5-difluoro-1-methylpiperidin-3-yl)methoxy]-8-fluoroquinazolin-7-yl]naphthalen-2-ol
• PubChem CID: 166929081
• Molecular Formula: C31H31ClF3N5O2
• Molecular Weight: 598.07 g/mol
• Exact Mass: 597.21
• IUPAC Name: 4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[(5,5-difluoro-1-methylpiperidin-3-yl)methoxy]-8-fluoroquinazolin-7-yl]naphthalen-2-ol
• SMILES: CN1CC(COc2nc(N3CC4CCC(C3)N4)c3cc(Cl)c(-c4cc(O)cc5ccccc45)c(F)c3n2)CC(F)(F)C1
• InChI: InChI=1S/C31H31ClF3N5O2/c1-39-12-17(11-31(34,35)16-39)15-42-30-37-28-24(29(38-30)40-13-19-6-7-20(14-40)36-19)10-25(32)26(27(28)33)23-9-21(41)8-18-4-2-3-5-22(18)23/h2-5,8-10,17,19-20,36,41H,6-7,11-16H2,1H3
• InChIKey: NNHMEGUIAYHGQW-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 73.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.07
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[(5,5-difluoro-1-methylpiperidin-3-yl)methoxy]-8-fluoroquinazolin-7-yl]naphthalen-2-ol?

The IUPAC name of 4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[(5,5-difluoro-1-methylpiperidin-3-yl)methoxy]-8-fluoroquinazolin-7-yl]naphthalen-2-ol (CID 166929081) is 4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[(5,5-difluoro-1-methylpiperidin-3-yl)methoxy]-8-fluoroquinazolin-7-yl]naphthalen-2-ol.

What is the SMILES notation for 4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[(5,5-difluoro-1-methylpiperidin-3-yl)methoxy]-8-fluoroquinazolin-7-yl]naphthalen-2-ol?

The canonical SMILES for 4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[(5,5-difluoro-1-methylpiperidin-3-yl)methoxy]-8-fluoroquinazolin-7-yl]naphthalen-2-ol is CN1CC(COc2nc(N3CC4CCC(C3)N4)c3cc(Cl)c(-c4cc(O)cc5ccccc45)c(F)c3n2)CC(F)(F)C1.

What is the InChIKey of 4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[(5,5-difluoro-1-methylpiperidin-3-yl)methoxy]-8-fluoroquinazolin-7-yl]naphthalen-2-ol?

The InChIKey is NNHMEGUIAYHGQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31ClF3N5O2/c1-39-12-17(11-31(34,35)16-39)15-42-30-37-28-24(29(38-30)40-13-19-6-7-20(14-40)36-19)10-25(32)26(27(28)33)23-9-21(41)8-18-4-2-3-5-22(18)23/h2-5,8-10,17,19-20,36,41H,6-7,11-16H2,1H3.

What are the key properties of 4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[(5,5-difluoro-1-methylpiperidin-3-yl)methoxy]-8-fluoroquinazolin-7-yl]naphthalen-2-ol?

4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[(5,5-difluoro-1-methylpiperidin-3-yl)methoxy]-8-fluoroquinazolin-7-yl]naphthalen-2-ol has a molecular weight of 598.07 g/mol, XLogP of 5.85, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[(5,5-difluoro-1-methylpiperidin-3-yl)methoxy]-8-fluoroquinazolin-7-yl]naphthalen-2-ol is sourced from PubChem (CID 166929081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).