6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[2-[(2S)-2-methylpiperidin-1-yl]ethoxy]-7-naphthalen-1-ylquinazoline

C32H35ClFN5O — CID 170117215

About 6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[2-[(2S)-2-methylpiperidin-1-yl]ethoxy]-7-naphthalen-1-ylquinazoline

6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[2-[(2S)-2-methylpiperidin-1-yl]ethoxy]-7-naphthalen-1-ylquinazoline (PubChem CID 170117215) has the molecular formula C32H35ClFN5O and a molecular weight of 560.12 g/mol. Its IUPAC name is 6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[2-[(2S)-2-methylpiperidin-1-yl]ethoxy]-7-naphthalen-1-ylquinazoline.

Molecular Properties

• Compound Name: 6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[2-[(2S)-2-methylpiperidin-1-yl]ethoxy]-7-naphthalen-1-ylquinazoline
• PubChem CID: 170117215
• Molecular Formula: C32H35ClFN5O
• Molecular Weight: 560.12 g/mol
• Exact Mass: 559.25
• IUPAC Name: 6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[2-[(2S)-2-methylpiperidin-1-yl]ethoxy]-7-naphthalen-1-ylquinazoline
• SMILES: C[C@H]1CCCCN1CCOc1nc(N2CC3CCC(C2)N3)c2cc(Cl)c(-c3cccc4ccccc34)c(F)c2n1
• InChI: InChI=1S/C32H35ClFN5O/c1-20-7-4-5-14-38(20)15-16-40-32-36-30-26(31(37-32)39-18-22-12-13-23(19-39)35-22)17-27(33)28(29(30)34)25-11-6-9-21-8-2-3-10-24(21)25/h2-3,6,8-11,17,20,22-23,35H,4-5,7,12-16,18-19H2,1H3/t20-,22?,23?/m0/s1
• InChIKey: WBQIRHJZQNGWKH-RBKXMNCYSA-N
• XLogP: 6.44
• TPSA: 53.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.12
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[2-[(2S)-2-methylpiperidin-1-yl]ethoxy]-7-naphthalen-1-ylquinazoline?

The IUPAC name of 6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[2-[(2S)-2-methylpiperidin-1-yl]ethoxy]-7-naphthalen-1-ylquinazoline (CID 170117215) is 6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[2-[(2S)-2-methylpiperidin-1-yl]ethoxy]-7-naphthalen-1-ylquinazoline.

What is the SMILES notation for 6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[2-[(2S)-2-methylpiperidin-1-yl]ethoxy]-7-naphthalen-1-ylquinazoline?

The canonical SMILES for 6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[2-[(2S)-2-methylpiperidin-1-yl]ethoxy]-7-naphthalen-1-ylquinazoline is C[C@H]1CCCCN1CCOc1nc(N2CC3CCC(C2)N3)c2cc(Cl)c(-c3cccc4ccccc34)c(F)c2n1.

What is the InChIKey of 6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[2-[(2S)-2-methylpiperidin-1-yl]ethoxy]-7-naphthalen-1-ylquinazoline?

The InChIKey is WBQIRHJZQNGWKH-RBKXMNCYSA-N. The full InChI is InChI=1S/C32H35ClFN5O/c1-20-7-4-5-14-38(20)15-16-40-32-36-30-26(31(37-32)39-18-22-12-13-23(19-39)35-22)17-27(33)28(29(30)34)25-11-6-9-21-8-2-3-10-24(21)25/h2-3,6,8-11,17,20,22-23,35H,4-5,7,12-16,18-19H2,1H3/t20-,22?,23?/m0/s1.

What are the key properties of 6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[2-[(2S)-2-methylpiperidin-1-yl]ethoxy]-7-naphthalen-1-ylquinazoline?

6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[2-[(2S)-2-methylpiperidin-1-yl]ethoxy]-7-naphthalen-1-ylquinazoline has a molecular weight of 560.12 g/mol, XLogP of 6.44, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[2-[(2S)-2-methylpiperidin-1-yl]ethoxy]-7-naphthalen-1-ylquinazoline is sourced from PubChem (CID 170117215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).