4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[1-(dimethylamino)cyclobutyl]-8-fluoroquinazolin-7-yl]naphthalen-2-ol

C30H31ClFN5O — CID 170118139

About 4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[1-(dimethylamino)cyclobutyl]-8-fluoroquinazolin-7-yl]naphthalen-2-ol

4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[1-(dimethylamino)cyclobutyl]-8-fluoroquinazolin-7-yl]naphthalen-2-ol (PubChem CID 170118139) has the molecular formula C30H31ClFN5O and a molecular weight of 532.06 g/mol. Its IUPAC name is 4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[1-(dimethylamino)cyclobutyl]-8-fluoroquinazolin-7-yl]naphthalen-2-ol.

Molecular Properties

• Compound Name: 4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[1-(dimethylamino)cyclobutyl]-8-fluoroquinazolin-7-yl]naphthalen-2-ol
• PubChem CID: 170118139
• Molecular Formula: C30H31ClFN5O
• Molecular Weight: 532.06 g/mol
• Exact Mass: 531.22
• IUPAC Name: 4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[1-(dimethylamino)cyclobutyl]-8-fluoroquinazolin-7-yl]naphthalen-2-ol
• SMILES: CN(C)C1(c2nc(N3CC4CCC(C3)N4)c3cc(Cl)c(-c4cc(O)cc5ccccc45)c(F)c3n2)CCC1
• InChI: InChI=1S/C30H31ClFN5O/c1-36(2)30(10-5-11-30)29-34-27-23(28(35-29)37-15-18-8-9-19(16-37)33-18)14-24(31)25(26(27)32)22-13-20(38)12-17-6-3-4-7-21(17)22/h3-4,6-7,12-14,18-19,33,38H,5,8-11,15-16H2,1-2H3
• InChIKey: DKKOOYJZKCGZIR-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 64.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.06
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[1-(dimethylamino)cyclobutyl]-8-fluoroquinazolin-7-yl]naphthalen-2-ol?

The IUPAC name of 4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[1-(dimethylamino)cyclobutyl]-8-fluoroquinazolin-7-yl]naphthalen-2-ol (CID 170118139) is 4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[1-(dimethylamino)cyclobutyl]-8-fluoroquinazolin-7-yl]naphthalen-2-ol.

What is the SMILES notation for 4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[1-(dimethylamino)cyclobutyl]-8-fluoroquinazolin-7-yl]naphthalen-2-ol?

The canonical SMILES for 4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[1-(dimethylamino)cyclobutyl]-8-fluoroquinazolin-7-yl]naphthalen-2-ol is CN(C)C1(c2nc(N3CC4CCC(C3)N4)c3cc(Cl)c(-c4cc(O)cc5ccccc45)c(F)c3n2)CCC1.

What is the InChIKey of 4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[1-(dimethylamino)cyclobutyl]-8-fluoroquinazolin-7-yl]naphthalen-2-ol?

The InChIKey is DKKOOYJZKCGZIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31ClFN5O/c1-36(2)30(10-5-11-30)29-34-27-23(28(35-29)37-15-18-8-9-19(16-37)33-18)14-24(31)25(26(27)32)22-13-20(38)12-17-6-3-4-7-21(17)22/h3-4,6-7,12-14,18-19,33,38H,5,8-11,15-16H2,1-2H3.

What are the key properties of 4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[1-(dimethylamino)cyclobutyl]-8-fluoroquinazolin-7-yl]naphthalen-2-ol?

4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[1-(dimethylamino)cyclobutyl]-8-fluoroquinazolin-7-yl]naphthalen-2-ol has a molecular weight of 532.06 g/mol, XLogP of 5.83, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[1-(dimethylamino)cyclobutyl]-8-fluoroquinazolin-7-yl]naphthalen-2-ol is sourced from PubChem (CID 170118139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).