4-[6-chloro-4-(3,8-diazabicyclo[4.2.1]nonan-3-yl)-2-[3-(dimethylamino)propylamino]-8-fluoroquinazolin-7-yl]naphthalen-2-ol

C30H34ClFN6O — CID 170087430

About 4-[6-chloro-4-(3,8-diazabicyclo[4.2.1]nonan-3-yl)-2-[3-(dimethylamino)propylamino]-8-fluoroquinazolin-7-yl]naphthalen-2-ol

4-[6-chloro-4-(3,8-diazabicyclo[4.2.1]nonan-3-yl)-2-[3-(dimethylamino)propylamino]-8-fluoroquinazolin-7-yl]naphthalen-2-ol (PubChem CID 170087430) has the molecular formula C30H34ClFN6O and a molecular weight of 549.09 g/mol. Its IUPAC name is 4-[6-chloro-4-(3,8-diazabicyclo[4.2.1]nonan-3-yl)-2-[3-(dimethylamino)propylamino]-8-fluoroquinazolin-7-yl]naphthalen-2-ol.

Molecular Properties

• Compound Name: 4-[6-chloro-4-(3,8-diazabicyclo[4.2.1]nonan-3-yl)-2-[3-(dimethylamino)propylamino]-8-fluoroquinazolin-7-yl]naphthalen-2-ol
• PubChem CID: 170087430
• Molecular Formula: C30H34ClFN6O
• Molecular Weight: 549.09 g/mol
• Exact Mass: 548.25
• IUPAC Name: 4-[6-chloro-4-(3,8-diazabicyclo[4.2.1]nonan-3-yl)-2-[3-(dimethylamino)propylamino]-8-fluoroquinazolin-7-yl]naphthalen-2-ol
• SMILES: CN(C)CCCNc1nc(N2CCC3CNC(C3)C2)c2cc(Cl)c(-c3cc(O)cc4ccccc34)c(F)c2n1
• InChI: InChI=1S/C30H34ClFN6O/c1-37(2)10-5-9-33-30-35-28-24(29(36-30)38-11-8-18-12-20(17-38)34-16-18)15-25(31)26(27(28)32)23-14-21(39)13-19-6-3-4-7-22(19)23/h3-4,6-7,13-15,18,20,34,39H,5,8-12,16-17H2,1-2H3,(H,33,35,36)
• InChIKey: IRPPZPCCOHMTNI-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 76.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.09
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	3
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[4.2.1]nonan-3-yl)-2-[3-(dimethylamino)propylamino]-8-fluoroquinazolin-7-yl]naphthalen-2-ol?

The IUPAC name of 4-[6-chloro-4-(3,8-diazabicyclo[4.2.1]nonan-3-yl)-2-[3-(dimethylamino)propylamino]-8-fluoroquinazolin-7-yl]naphthalen-2-ol (CID 170087430) is 4-[6-chloro-4-(3,8-diazabicyclo[4.2.1]nonan-3-yl)-2-[3-(dimethylamino)propylamino]-8-fluoroquinazolin-7-yl]naphthalen-2-ol.

What is the SMILES notation for 4-[6-chloro-4-(3,8-diazabicyclo[4.2.1]nonan-3-yl)-2-[3-(dimethylamino)propylamino]-8-fluoroquinazolin-7-yl]naphthalen-2-ol?

The canonical SMILES for 4-[6-chloro-4-(3,8-diazabicyclo[4.2.1]nonan-3-yl)-2-[3-(dimethylamino)propylamino]-8-fluoroquinazolin-7-yl]naphthalen-2-ol is CN(C)CCCNc1nc(N2CCC3CNC(C3)C2)c2cc(Cl)c(-c3cc(O)cc4ccccc34)c(F)c2n1.

What is the InChIKey of 4-[6-chloro-4-(3,8-diazabicyclo[4.2.1]nonan-3-yl)-2-[3-(dimethylamino)propylamino]-8-fluoroquinazolin-7-yl]naphthalen-2-ol?

The InChIKey is IRPPZPCCOHMTNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34ClFN6O/c1-37(2)10-5-9-33-30-35-28-24(29(36-30)38-11-8-18-12-20(17-38)34-16-18)15-25(31)26(27(28)32)23-14-21(39)13-19-6-3-4-7-22(19)23/h3-4,6-7,13-15,18,20,34,39H,5,8-12,16-17H2,1-2H3,(H,33,35,36).

What are the key properties of 4-[6-chloro-4-(3,8-diazabicyclo[4.2.1]nonan-3-yl)-2-[3-(dimethylamino)propylamino]-8-fluoroquinazolin-7-yl]naphthalen-2-ol?

4-[6-chloro-4-(3,8-diazabicyclo[4.2.1]nonan-3-yl)-2-[3-(dimethylamino)propylamino]-8-fluoroquinazolin-7-yl]naphthalen-2-ol has a molecular weight of 549.09 g/mol, XLogP of 5.50, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-chloro-4-(3,8-diazabicyclo[4.2.1]nonan-3-yl)-2-[3-(dimethylamino)propylamino]-8-fluoroquinazolin-7-yl]naphthalen-2-ol is sourced from PubChem (CID 170087430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).