2-[3-[8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-N-pyridin-2-ylacetamide

C37H38FN7O3 — CID 162765968

About 2-[3-[8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-N-pyridin-2-ylacetamide

2-[3-[8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-N-pyridin-2-ylacetamide (PubChem CID 162765968) has the molecular formula C37H38FN7O3 and a molecular weight of 647.76 g/mol. Its IUPAC name is 2-[3-[8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-N-pyridin-2-ylacetamide.

Molecular Properties

• Compound Name: 2-[3-[8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-N-pyridin-2-ylacetamide
• PubChem CID: 162765968
• Molecular Formula: C37H38FN7O3
• Molecular Weight: 647.76 g/mol
• Exact Mass: 647.30
• IUPAC Name: 2-[3-[8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-N-pyridin-2-ylacetamide
• SMILES: CN1CCCC1COc1nc(N2CC3CCC(C2)N3CC(=O)Nc2ccccn2)c2ccc(-c3cc(O)cc4ccccc34)c(F)c2n1
• InChI: InChI=1S/C37H38FN7O3/c1-43-16-6-8-26(43)22-48-37-41-35-30(14-13-29(34(35)38)31-18-27(46)17-23-7-2-3-9-28(23)31)36(42-37)44-19-24-11-12-25(20-44)45(24)21-33(47)40-32-10-4-5-15-39-32/h2-5,7,9-10,13-15,17-18,24-26,46H,6,8,11-12,16,19-22H2,1H3,(H,39,40,47)
• InChIKey: KUNCNXORFRFERH-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 106.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.76
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[3-[8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-N-pyridin-2-ylacetamide?

The IUPAC name of 2-[3-[8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-N-pyridin-2-ylacetamide (CID 162765968) is 2-[3-[8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-N-pyridin-2-ylacetamide.

What is the SMILES notation for 2-[3-[8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-N-pyridin-2-ylacetamide?

The canonical SMILES for 2-[3-[8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-N-pyridin-2-ylacetamide is CN1CCCC1COc1nc(N2CC3CCC(C2)N3CC(=O)Nc2ccccn2)c2ccc(-c3cc(O)cc4ccccc34)c(F)c2n1.

What is the InChIKey of 2-[3-[8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-N-pyridin-2-ylacetamide?

The InChIKey is KUNCNXORFRFERH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38FN7O3/c1-43-16-6-8-26(43)22-48-37-41-35-30(14-13-29(34(35)38)31-18-27(46)17-23-7-2-3-9-28(23)31)36(42-37)44-19-24-11-12-25(20-44)45(24)21-33(47)40-32-10-4-5-15-39-32/h2-5,7,9-10,13-15,17-18,24-26,46H,6,8,11-12,16,19-22H2,1H3,(H,39,40,47).

What are the key properties of 2-[3-[8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-N-pyridin-2-ylacetamide?

2-[3-[8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-N-pyridin-2-ylacetamide has a molecular weight of 647.76 g/mol, XLogP of 5.45, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-N-pyridin-2-ylacetamide is sourced from PubChem (CID 162765968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).