1-[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]-2-(1H-pyrazol-5-yl)ethanone

C35H36FN7O3 — CID 162766431

About 1-[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]-2-(1H-pyrazol-5-yl)ethanone

1-[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]-2-(1H-pyrazol-5-yl)ethanone (PubChem CID 162766431) has the molecular formula C35H36FN7O3 and a molecular weight of 621.72 g/mol. Its IUPAC name is 1-[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]-2-(1H-pyrazol-5-yl)ethanone.

Molecular Properties

• Compound Name: 1-[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]-2-(1H-pyrazol-5-yl)ethanone
• PubChem CID: 162766431
• Molecular Formula: C35H36FN7O3
• Molecular Weight: 621.72 g/mol
• Exact Mass: 621.29
• IUPAC Name: 1-[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]-2-(1H-pyrazol-5-yl)ethanone
• SMILES: CN1CCCC1COc1nc(N2CC3CCC(C2)N3C(=O)Cc2ccn[nH]2)c2ccc(-c3cc(O)cc4ccccc34)c(F)c2n1
• InChI: InChI=1S/C35H36FN7O3/c1-41-14-4-6-25(41)20-46-35-38-33-29(11-10-28(32(33)36)30-17-26(44)15-21-5-2-3-7-27(21)30)34(39-35)42-18-23-8-9-24(19-42)43(23)31(45)16-22-12-13-37-40-22/h2-3,5,7,10-13,15,17,23-25,44H,4,6,8-9,14,16,18-20H2,1H3,(H,37,40)
• InChIKey: PPQFNJBKTSVLBP-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 110.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	621.72
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[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]-2-(1H-pyrazol-5-yl)ethanone?

The IUPAC name of 1-[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]-2-(1H-pyrazol-5-yl)ethanone (CID 162766431) is 1-[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]-2-(1H-pyrazol-5-yl)ethanone.

What is the SMILES notation for 1-[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]-2-(1H-pyrazol-5-yl)ethanone?

The canonical SMILES for 1-[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]-2-(1H-pyrazol-5-yl)ethanone is CN1CCCC1COc1nc(N2CC3CCC(C2)N3C(=O)Cc2ccn[nH]2)c2ccc(-c3cc(O)cc4ccccc34)c(F)c2n1.

What is the InChIKey of 1-[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]-2-(1H-pyrazol-5-yl)ethanone?

The InChIKey is PPQFNJBKTSVLBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36FN7O3/c1-41-14-4-6-25(41)20-46-35-38-33-29(11-10-28(32(33)36)30-17-26(44)15-21-5-2-3-7-27(21)30)34(39-35)42-18-23-8-9-24(19-42)43(23)31(45)16-22-12-13-37-40-22/h2-3,5,7,10-13,15,17,23-25,44H,4,6,8-9,14,16,18-20H2,1H3,(H,37,40).

What are the key properties of 1-[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]-2-(1H-pyrazol-5-yl)ethanone?

1-[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]-2-(1H-pyrazol-5-yl)ethanone has a molecular weight of 621.72 g/mol, XLogP of 4.91, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[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]-2-(1H-pyrazol-5-yl)ethanone is sourced from PubChem (CID 162766431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).