3-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-N-[(3R)-1-methylpyrrolidin-3-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxamide

C38H44FN7O3 — CID 162766015

About 3-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-N-[(3R)-1-methylpyrrolidin-3-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxamide

3-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-N-[(3R)-1-methylpyrrolidin-3-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxamide (PubChem CID 162766015) has the molecular formula C38H44FN7O3 and a molecular weight of 665.81 g/mol. Its IUPAC name is 3-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-N-[(3R)-1-methylpyrrolidin-3-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxamide.

Molecular Properties

• Compound Name: 3-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-N-[(3R)-1-methylpyrrolidin-3-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxamide
• PubChem CID: 162766015
• Molecular Formula: C38H44FN7O3
• Molecular Weight: 665.81 g/mol
• Exact Mass: 665.35
• IUPAC Name: 3-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-N-[(3R)-1-methylpyrrolidin-3-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxamide
• SMILES: CN1CC[C@@H](NC(=O)N2C3CCC2CN(c2nc(OCC45CCCN4CCC5)nc4c(F)c(-c5cc(O)cc6ccccc56)ccc24)C3)C1
• InChI: InChI=1S/C38H44FN7O3/c1-43-17-12-25(20-43)40-37(48)46-26-8-9-27(46)22-44(21-26)35-31-11-10-30(32-19-28(47)18-24-6-2-3-7-29(24)32)33(39)34(31)41-36(42-35)49-23-38-13-4-15-45(38)16-5-14-38/h2-3,6-7,10-11,18-19,25-27,47H,4-5,8-9,12-17,20-23H2,1H3,(H,40,48)/t25-,26?,27?/m1/s1
• InChIKey: GERVVVKWNHCFMF-FKDZAPPDSA-N
• XLogP: 5.37
• TPSA: 97.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.81
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-N-[(3R)-1-methylpyrrolidin-3-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxamide?

The IUPAC name of 3-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-N-[(3R)-1-methylpyrrolidin-3-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxamide (CID 162766015) is 3-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-N-[(3R)-1-methylpyrrolidin-3-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxamide.

What is the SMILES notation for 3-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-N-[(3R)-1-methylpyrrolidin-3-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxamide?

The canonical SMILES for 3-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-N-[(3R)-1-methylpyrrolidin-3-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxamide is CN1CC[C@@H](NC(=O)N2C3CCC2CN(c2nc(OCC45CCCN4CCC5)nc4c(F)c(-c5cc(O)cc6ccccc56)ccc24)C3)C1.

What is the InChIKey of 3-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-N-[(3R)-1-methylpyrrolidin-3-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxamide?

The InChIKey is GERVVVKWNHCFMF-FKDZAPPDSA-N. The full InChI is InChI=1S/C38H44FN7O3/c1-43-17-12-25(20-43)40-37(48)46-26-8-9-27(46)22-44(21-26)35-31-11-10-30(32-19-28(47)18-24-6-2-3-7-29(24)32)33(39)34(31)41-36(42-35)49-23-38-13-4-15-45(38)16-5-14-38/h2-3,6-7,10-11,18-19,25-27,47H,4-5,8-9,12-17,20-23H2,1H3,(H,40,48)/t25-,26?,27?/m1/s1.

What are the key properties of 3-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-N-[(3R)-1-methylpyrrolidin-3-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxamide?

3-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-N-[(3R)-1-methylpyrrolidin-3-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxamide has a molecular weight of 665.81 g/mol, XLogP of 5.37, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-N-[(3R)-1-methylpyrrolidin-3-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxamide is sourced from PubChem (CID 162766015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).