4-[6-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(6-methoxy-3,8-diazabicyclo[3.2.1]octan-8-yl)quinazolin-7-yl]naphthalen-2-ol

C33H35ClFN5O3 — CID 166460621

About 4-[6-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(6-methoxy-3,8-diazabicyclo[3.2.1]octan-8-yl)quinazolin-7-yl]naphthalen-2-ol

4-[6-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(6-methoxy-3,8-diazabicyclo[3.2.1]octan-8-yl)quinazolin-7-yl]naphthalen-2-ol (PubChem CID 166460621) has the molecular formula C33H35ClFN5O3 and a molecular weight of 604.13 g/mol. Its IUPAC name is 4-[6-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(6-methoxy-3,8-diazabicyclo[3.2.1]octan-8-yl)quinazolin-7-yl]naphthalen-2-ol.

Molecular Properties

• Compound Name: 4-[6-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(6-methoxy-3,8-diazabicyclo[3.2.1]octan-8-yl)quinazolin-7-yl]naphthalen-2-ol
• PubChem CID: 166460621
• Molecular Formula: C33H35ClFN5O3
• Molecular Weight: 604.13 g/mol
• Exact Mass: 603.24
• IUPAC Name: 4-[6-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(6-methoxy-3,8-diazabicyclo[3.2.1]octan-8-yl)quinazolin-7-yl]naphthalen-2-ol
• SMILES: COC1CC2CNCC1N2c1nc(OCC23CCCN2CCC3)nc2c(F)c(-c3cc(O)cc4ccccc34)c(Cl)cc12
• InChI: InChI=1S/C33H35ClFN5O3/c1-42-27-13-20-16-36-17-26(27)40(20)31-24-15-25(34)28(23-14-21(41)12-19-6-2-3-7-22(19)23)29(35)30(24)37-32(38-31)43-18-33-8-4-10-39(33)11-5-9-33/h2-3,6-7,12,14-15,20,26-27,36,41H,4-5,8-11,13,16-18H2,1H3
• InChIKey: OSZJRKMRNGICBV-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 82.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.13
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 4-[6-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(6-methoxy-3,8-diazabicyclo[3.2.1]octan-8-yl)quinazolin-7-yl]naphthalen-2-ol (CID 166460621) is 4-[6-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(6-methoxy-3,8-diazabicyclo[3.2.1]octan-8-yl)quinazolin-7-yl]naphthalen-2-ol.

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

The canonical SMILES for 4-[6-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(6-methoxy-3,8-diazabicyclo[3.2.1]octan-8-yl)quinazolin-7-yl]naphthalen-2-ol is COC1CC2CNCC1N2c1nc(OCC23CCCN2CCC3)nc2c(F)c(-c3cc(O)cc4ccccc34)c(Cl)cc12.

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

The InChIKey is OSZJRKMRNGICBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35ClFN5O3/c1-42-27-13-20-16-36-17-26(27)40(20)31-24-15-25(34)28(23-14-21(41)12-19-6-2-3-7-22(19)23)29(35)30(24)37-32(38-31)43-18-33-8-4-10-39(33)11-5-9-33/h2-3,6-7,12,14-15,20,26-27,36,41H,4-5,8-11,13,16-18H2,1H3.

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

4-[6-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(6-methoxy-3,8-diazabicyclo[3.2.1]octan-8-yl)quinazolin-7-yl]naphthalen-2-ol has a molecular weight of 604.13 g/mol, XLogP of 5.52, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(6-methoxy-3,8-diazabicyclo[3.2.1]octan-8-yl)quinazolin-7-yl]naphthalen-2-ol is sourced from PubChem (CID 166460621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).