4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[3-(dimethylamino)-1-bicyclo[1.1.0]butanyl]-8-fluoroquinazolin-7-yl]naphthalen-2-ol

C30H29ClFN5O — CID 170095112

About 4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[3-(dimethylamino)-1-bicyclo[1.1.0]butanyl]-8-fluoroquinazolin-7-yl]naphthalen-2-ol

4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[3-(dimethylamino)-1-bicyclo[1.1.0]butanyl]-8-fluoroquinazolin-7-yl]naphthalen-2-ol (PubChem CID 170095112) has the molecular formula C30H29ClFN5O and a molecular weight of 530.05 g/mol. Its IUPAC name is 4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[3-(dimethylamino)-1-bicyclo[1.1.0]butanyl]-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-[3-(dimethylamino)-1-bicyclo[1.1.0]butanyl]-8-fluoroquinazolin-7-yl]naphthalen-2-ol
• PubChem CID: 170095112
• Molecular Formula: C30H29ClFN5O
• Molecular Weight: 530.05 g/mol
• Exact Mass: 529.20
• IUPAC Name: 4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[3-(dimethylamino)-1-bicyclo[1.1.0]butanyl]-8-fluoroquinazolin-7-yl]naphthalen-2-ol
• SMILES: CN(C)C12CC1(c1nc(N3CC4CCC(C3)N4)c3cc(Cl)c(-c4cc(O)cc5ccccc45)c(F)c3n1)C2
• InChI: InChI=1S/C30H29ClFN5O/c1-36(2)30-14-29(30,15-30)28-34-26-22(27(35-28)37-12-17-7-8-18(13-37)33-17)11-23(31)24(25(26)32)21-10-19(38)9-16-5-3-4-6-20(16)21/h3-6,9-11,17-18,33,38H,7-8,12-15H2,1-2H3
• InChIKey: KRGHRVLBIPSJEP-UHFFFAOYSA-N
• XLogP: 5.23
• 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	530.05
LogP ≤ 5	5.23
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-[3-(dimethylamino)-1-bicyclo[1.1.0]butanyl]-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-[3-(dimethylamino)-1-bicyclo[1.1.0]butanyl]-8-fluoroquinazolin-7-yl]naphthalen-2-ol (CID 170095112) is 4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[3-(dimethylamino)-1-bicyclo[1.1.0]butanyl]-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-[3-(dimethylamino)-1-bicyclo[1.1.0]butanyl]-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-[3-(dimethylamino)-1-bicyclo[1.1.0]butanyl]-8-fluoroquinazolin-7-yl]naphthalen-2-ol is CN(C)C12CC1(c1nc(N3CC4CCC(C3)N4)c3cc(Cl)c(-c4cc(O)cc5ccccc45)c(F)c3n1)C2.

What is the InChIKey of 4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[3-(dimethylamino)-1-bicyclo[1.1.0]butanyl]-8-fluoroquinazolin-7-yl]naphthalen-2-ol?

The InChIKey is KRGHRVLBIPSJEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29ClFN5O/c1-36(2)30-14-29(30,15-30)28-34-26-22(27(35-28)37-12-17-7-8-18(13-37)33-17)11-23(31)24(25(26)32)21-10-19(38)9-16-5-3-4-6-20(16)21/h3-6,9-11,17-18,33,38H,7-8,12-15H2,1-2H3.

What are the key properties of 4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[3-(dimethylamino)-1-bicyclo[1.1.0]butanyl]-8-fluoroquinazolin-7-yl]naphthalen-2-ol?

4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[3-(dimethylamino)-1-bicyclo[1.1.0]butanyl]-8-fluoroquinazolin-7-yl]naphthalen-2-ol has a molecular weight of 530.05 g/mol, XLogP of 5.23, 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-[3-(dimethylamino)-1-bicyclo[1.1.0]butanyl]-8-fluoroquinazolin-7-yl]naphthalen-2-ol is sourced from PubChem (CID 170095112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).