5-chloro-4-[4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-2-methoxy-8-methylquinazolin-7-yl]naphthalen-2-ol;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine

C33H37ClFN5O2 — CID 166102834

About 5-chloro-4-[4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-2-methoxy-8-methylquinazolin-7-yl]naphthalen-2-ol;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine

5-chloro-4-[4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-2-methoxy-8-methylquinazolin-7-yl]naphthalen-2-ol;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine (PubChem CID 166102834) has the molecular formula C33H37ClFN5O2 and a molecular weight of 590.14 g/mol. Its IUPAC name is 5-chloro-4-[4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-2-methoxy-8-methylquinazolin-7-yl]naphthalen-2-ol;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine.

Molecular Properties

• Compound Name: 5-chloro-4-[4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-2-methoxy-8-methylquinazolin-7-yl]naphthalen-2-ol;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
• PubChem CID: 166102834
• Molecular Formula: C33H37ClFN5O2
• Molecular Weight: 590.14 g/mol
• Exact Mass: 589.26
• IUPAC Name: 5-chloro-4-[4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-2-methoxy-8-methylquinazolin-7-yl]naphthalen-2-ol;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
• SMILES: COc1nc(N2C3CCC2CNC3)c2ccc(-c3cc(O)cc4cccc(Cl)c34)c(C)c2n1.FC1CC2CCCN2C1
• InChI: InChI=1S/C26H25ClN4O2.C7H12FN/c1-14-19(21-11-18(32)10-15-4-3-5-22(27)23(15)21)8-9-20-24(14)29-26(33-2)30-25(20)31-16-6-7-17(31)13-28-12-16;8-6-4-7-2-1-3-9(7)5-6/h3-5,8-11,16-17,28,32H,6-7,12-13H2,1-2H3;6-7H,1-5H2
• InChIKey: HKPYOUOOFZWCMB-UHFFFAOYSA-N
• XLogP: 6.26
• TPSA: 73.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.14
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-2-methoxy-8-methylquinazolin-7-yl]naphthalen-2-ol;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

The IUPAC name of 5-chloro-4-[4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-2-methoxy-8-methylquinazolin-7-yl]naphthalen-2-ol;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine (CID 166102834) is 5-chloro-4-[4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-2-methoxy-8-methylquinazolin-7-yl]naphthalen-2-ol;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine.

What is the SMILES notation for 5-chloro-4-[4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-2-methoxy-8-methylquinazolin-7-yl]naphthalen-2-ol;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

The canonical SMILES for 5-chloro-4-[4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-2-methoxy-8-methylquinazolin-7-yl]naphthalen-2-ol;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine is COc1nc(N2C3CCC2CNC3)c2ccc(-c3cc(O)cc4cccc(Cl)c34)c(C)c2n1.FC1CC2CCCN2C1.

What is the InChIKey of 5-chloro-4-[4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-2-methoxy-8-methylquinazolin-7-yl]naphthalen-2-ol;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

The InChIKey is HKPYOUOOFZWCMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN4O2.C7H12FN/c1-14-19(21-11-18(32)10-15-4-3-5-22(27)23(15)21)8-9-20-24(14)29-26(33-2)30-25(20)31-16-6-7-17(31)13-28-12-16;8-6-4-7-2-1-3-9(7)5-6/h3-5,8-11,16-17,28,32H,6-7,12-13H2,1-2H3;6-7H,1-5H2.

What are the key properties of 5-chloro-4-[4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-2-methoxy-8-methylquinazolin-7-yl]naphthalen-2-ol;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

5-chloro-4-[4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-2-methoxy-8-methylquinazolin-7-yl]naphthalen-2-ol;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine has a molecular weight of 590.14 g/mol, XLogP of 6.26, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-4-[4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-2-methoxy-8-methylquinazolin-7-yl]naphthalen-2-ol;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine is sourced from PubChem (CID 166102834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).