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

C32H35FN6O3 — CID 162766001

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

2-[3-[8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]acetamide (PubChem CID 162766001) has the molecular formula C32H35FN6O3 and a molecular weight of 570.67 g/mol. Its IUPAC name is 2-[3-[8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]acetamide.

Molecular Properties

• Compound Name: 2-[3-[8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]acetamide
• PubChem CID: 162766001
• Molecular Formula: C32H35FN6O3
• Molecular Weight: 570.67 g/mol
• Exact Mass: 570.28
• IUPAC Name: 2-[3-[8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]acetamide
• SMILES: CN1CCC[C@H]1COc1nc(N2CC3CCC(C2)N3CC(N)=O)c2ccc(-c3cc(O)cc4ccccc34)c(F)c2n1
• InChI: InChI=1S/C32H35FN6O3/c1-37-12-4-6-22(37)18-42-32-35-30-26(31(36-32)38-15-20-8-9-21(16-38)39(20)17-28(34)41)11-10-25(29(30)33)27-14-23(40)13-19-5-2-3-7-24(19)27/h2-3,5,7,10-11,13-14,20-22,40H,4,6,8-9,12,15-18H2,1H3,(H2,34,41)/t20?,21?,22-/m0/s1
• InChIKey: OIYSEURWEROKIX-HRTMPFAESA-N
• XLogP: 3.91
• TPSA: 108.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.67
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[3-[8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]acetamide (CID 162766001) is 2-[3-[8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]acetamide.

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

The canonical SMILES for 2-[3-[8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]acetamide is CN1CCC[C@H]1COc1nc(N2CC3CCC(C2)N3CC(N)=O)c2ccc(-c3cc(O)cc4ccccc34)c(F)c2n1.

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

The InChIKey is OIYSEURWEROKIX-HRTMPFAESA-N. The full InChI is InChI=1S/C32H35FN6O3/c1-37-12-4-6-22(37)18-42-32-35-30-26(31(36-32)38-15-20-8-9-21(16-38)39(20)17-28(34)41)11-10-25(29(30)33)27-14-23(40)13-19-5-2-3-7-24(19)27/h2-3,5,7,10-11,13-14,20-22,40H,4,6,8-9,12,15-18H2,1H3,(H2,34,41)/t20?,21?,22-/m0/s1.

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

2-[3-[8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]acetamide has a molecular weight of 570.67 g/mol, XLogP of 3.91, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]acetamide is sourced from PubChem (CID 162766001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).