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

C32H37ClFN5O2 — CID 170087473

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

4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[6-(dimethylamino)hexoxy]-8-fluoroquinazolin-7-yl]naphthalen-2-ol (PubChem CID 170087473) has the molecular formula C32H37ClFN5O2 and a molecular weight of 578.13 g/mol. Its IUPAC name is 4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[6-(dimethylamino)hexoxy]-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-[6-(dimethylamino)hexoxy]-8-fluoroquinazolin-7-yl]naphthalen-2-ol
• PubChem CID: 170087473
• Molecular Formula: C32H37ClFN5O2
• Molecular Weight: 578.13 g/mol
• Exact Mass: 577.26
• IUPAC Name: 4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[6-(dimethylamino)hexoxy]-8-fluoroquinazolin-7-yl]naphthalen-2-ol
• SMILES: CN(C)CCCCCCOc1nc(N2CC3CCC(C2)N3)c2cc(Cl)c(-c3cc(O)cc4ccccc34)c(F)c2n1
• InChI: InChI=1S/C32H37ClFN5O2/c1-38(2)13-7-3-4-8-14-41-32-36-30-26(31(37-32)39-18-21-11-12-22(19-39)35-21)17-27(33)28(29(30)34)25-16-23(40)15-20-9-5-6-10-24(20)25/h5-6,9-10,15-17,21-22,35,40H,3-4,7-8,11-14,18-19H2,1-2H3
• InChIKey: HMDNIJXWZOKGFB-UHFFFAOYSA-N
• XLogP: 6.39
• TPSA: 73.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.13
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[6-(dimethylamino)hexoxy]-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-[6-(dimethylamino)hexoxy]-8-fluoroquinazolin-7-yl]naphthalen-2-ol (CID 170087473) is 4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[6-(dimethylamino)hexoxy]-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-[6-(dimethylamino)hexoxy]-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-[6-(dimethylamino)hexoxy]-8-fluoroquinazolin-7-yl]naphthalen-2-ol is CN(C)CCCCCCOc1nc(N2CC3CCC(C2)N3)c2cc(Cl)c(-c3cc(O)cc4ccccc34)c(F)c2n1.

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

The InChIKey is HMDNIJXWZOKGFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37ClFN5O2/c1-38(2)13-7-3-4-8-14-41-32-36-30-26(31(37-32)39-18-21-11-12-22(19-39)35-21)17-27(33)28(29(30)34)25-16-23(40)15-20-9-5-6-10-24(20)25/h5-6,9-10,15-17,21-22,35,40H,3-4,7-8,11-14,18-19H2,1-2H3.

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

4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[6-(dimethylamino)hexoxy]-8-fluoroquinazolin-7-yl]naphthalen-2-ol has a molecular weight of 578.13 g/mol, XLogP of 6.39, 10 rotatable bonds, 2 hydrogen bond donors, and 7 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-[6-(dimethylamino)hexoxy]-8-fluoroquinazolin-7-yl]naphthalen-2-ol is sourced from PubChem (CID 170087473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).