4-[6-chloro-4-(2,6-diazatricyclo[3.3.1.13,7]decan-2-yl)-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinazolin-7-yl]naphthalen-2-ol

C31H32ClFN6O — CID 170086937

About 4-[6-chloro-4-(2,6-diazatricyclo[3.3.1.13,7]decan-2-yl)-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinazolin-7-yl]naphthalen-2-ol

4-[6-chloro-4-(2,6-diazatricyclo[3.3.1.13,7]decan-2-yl)-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinazolin-7-yl]naphthalen-2-ol (PubChem CID 170086937) has the molecular formula C31H32ClFN6O and a molecular weight of 559.09 g/mol. Its IUPAC name is 4-[6-chloro-4-(2,6-diazatricyclo[3.3.1.13,7]decan-2-yl)-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinazolin-7-yl]naphthalen-2-ol.

Molecular Properties

• Compound Name: 4-[6-chloro-4-(2,6-diazatricyclo[3.3.1.13,7]decan-2-yl)-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinazolin-7-yl]naphthalen-2-ol
• PubChem CID: 170086937
• Molecular Formula: C31H32ClFN6O
• Molecular Weight: 559.09 g/mol
• Exact Mass: 558.23
• IUPAC Name: 4-[6-chloro-4-(2,6-diazatricyclo[3.3.1.13,7]decan-2-yl)-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinazolin-7-yl]naphthalen-2-ol
• SMILES: CN(C)C1CN(c2nc(N3C4CC5CC3CC(C4)N5)c3cc(Cl)c(-c4cc(O)cc5ccccc45)c(F)c3n2)C1
• InChI: InChI=1S/C31H32ClFN6O/c1-37(2)21-14-38(15-21)31-35-29-25(30(36-31)39-19-8-17-9-20(39)11-18(10-19)34-17)13-26(32)27(28(29)33)24-12-22(40)7-16-5-3-4-6-23(16)24/h3-7,12-13,17-21,34,40H,8-11,14-15H2,1-2H3
• InChIKey: UJOIMWDMEMTSTR-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 67.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.09
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[6-chloro-4-(2,6-diazatricyclo[3.3.1.13,7]decan-2-yl)-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinazolin-7-yl]naphthalen-2-ol?

The IUPAC name of 4-[6-chloro-4-(2,6-diazatricyclo[3.3.1.13,7]decan-2-yl)-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinazolin-7-yl]naphthalen-2-ol (CID 170086937) is 4-[6-chloro-4-(2,6-diazatricyclo[3.3.1.13,7]decan-2-yl)-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinazolin-7-yl]naphthalen-2-ol.

What is the SMILES notation for 4-[6-chloro-4-(2,6-diazatricyclo[3.3.1.13,7]decan-2-yl)-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinazolin-7-yl]naphthalen-2-ol?

The canonical SMILES for 4-[6-chloro-4-(2,6-diazatricyclo[3.3.1.13,7]decan-2-yl)-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinazolin-7-yl]naphthalen-2-ol is CN(C)C1CN(c2nc(N3C4CC5CC3CC(C4)N5)c3cc(Cl)c(-c4cc(O)cc5ccccc45)c(F)c3n2)C1.

What is the InChIKey of 4-[6-chloro-4-(2,6-diazatricyclo[3.3.1.13,7]decan-2-yl)-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinazolin-7-yl]naphthalen-2-ol?

The InChIKey is UJOIMWDMEMTSTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32ClFN6O/c1-37(2)21-14-38(15-21)31-35-29-25(30(36-31)39-19-8-17-9-20(39)11-18(10-19)34-17)13-26(32)27(28(29)33)24-12-22(40)7-16-5-3-4-6-23(16)24/h3-7,12-13,17-21,34,40H,8-11,14-15H2,1-2H3.

What are the key properties of 4-[6-chloro-4-(2,6-diazatricyclo[3.3.1.13,7]decan-2-yl)-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinazolin-7-yl]naphthalen-2-ol?

4-[6-chloro-4-(2,6-diazatricyclo[3.3.1.13,7]decan-2-yl)-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinazolin-7-yl]naphthalen-2-ol has a molecular weight of 559.09 g/mol, XLogP of 5.17, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-chloro-4-(2,6-diazatricyclo[3.3.1.13,7]decan-2-yl)-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinazolin-7-yl]naphthalen-2-ol is sourced from PubChem (CID 170086937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).