3-[8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-N-pyrrolidin-3-yl-3,8-diazabicyclo[3.2.1]octane-8-carboxamide

C35H40FN7O3 — CID 162766236

About 3-[8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-N-pyrrolidin-3-yl-3,8-diazabicyclo[3.2.1]octane-8-carboxamide

3-[8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-N-pyrrolidin-3-yl-3,8-diazabicyclo[3.2.1]octane-8-carboxamide (PubChem CID 162766236) has the molecular formula C35H40FN7O3 and a molecular weight of 625.75 g/mol. Its IUPAC name is 3-[8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-N-pyrrolidin-3-yl-3,8-diazabicyclo[3.2.1]octane-8-carboxamide.

Molecular Properties

• Compound Name: 3-[8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-N-pyrrolidin-3-yl-3,8-diazabicyclo[3.2.1]octane-8-carboxamide
• PubChem CID: 162766236
• Molecular Formula: C35H40FN7O3
• Molecular Weight: 625.75 g/mol
• Exact Mass: 625.32
• IUPAC Name: 3-[8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-N-pyrrolidin-3-yl-3,8-diazabicyclo[3.2.1]octane-8-carboxamide
• SMILES: CN1CCC[C@H]1COc1nc(N2CC3CCC(C2)N3C(=O)NC2CCNC2)c2ccc(-c3cc(O)cc4ccccc34)c(F)c2n1
• InChI: InChI=1S/C35H40FN7O3/c1-41-14-4-6-25(41)20-46-34-39-32-29(11-10-28(31(32)36)30-16-26(44)15-21-5-2-3-7-27(21)30)33(40-34)42-18-23-8-9-24(19-42)43(23)35(45)38-22-12-13-37-17-22/h2-3,5,7,10-11,15-16,22-25,37,44H,4,6,8-9,12-14,17-20H2,1H3,(H,38,45)/t22?,23?,24?,25-/m0/s1
• InChIKey: GQHYMRCHQWMBRU-DGGBHQDZSA-N
• XLogP: 4.49
• TPSA: 106.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	625.75
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 3-[8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-N-pyrrolidin-3-yl-3,8-diazabicyclo[3.2.1]octane-8-carboxamide (CID 162766236) is 3-[8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-N-pyrrolidin-3-yl-3,8-diazabicyclo[3.2.1]octane-8-carboxamide.

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

The canonical SMILES for 3-[8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-N-pyrrolidin-3-yl-3,8-diazabicyclo[3.2.1]octane-8-carboxamide is CN1CCC[C@H]1COc1nc(N2CC3CCC(C2)N3C(=O)NC2CCNC2)c2ccc(-c3cc(O)cc4ccccc34)c(F)c2n1.

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

The InChIKey is GQHYMRCHQWMBRU-DGGBHQDZSA-N. The full InChI is InChI=1S/C35H40FN7O3/c1-41-14-4-6-25(41)20-46-34-39-32-29(11-10-28(31(32)36)30-16-26(44)15-21-5-2-3-7-27(21)30)33(40-34)42-18-23-8-9-24(19-42)43(23)35(45)38-22-12-13-37-17-22/h2-3,5,7,10-11,15-16,22-25,37,44H,4,6,8-9,12-14,17-20H2,1H3,(H,38,45)/t22?,23?,24?,25-/m0/s1.

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

3-[8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-N-pyrrolidin-3-yl-3,8-diazabicyclo[3.2.1]octane-8-carboxamide has a molecular weight of 625.75 g/mol, XLogP of 4.49, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-N-pyrrolidin-3-yl-3,8-diazabicyclo[3.2.1]octane-8-carboxamide is sourced from PubChem (CID 162766236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).