4-[6-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-7-naphthalen-1-ylquinazolin-2-yl]-N,N-dimethylbutan-1-amine

C30H33ClFN5 — CID 175744381

About 4-[6-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-7-naphthalen-1-ylquinazolin-2-yl]-N,N-dimethylbutan-1-amine

4-[6-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-7-naphthalen-1-ylquinazolin-2-yl]-N,N-dimethylbutan-1-amine (PubChem CID 175744381) has the molecular formula C30H33ClFN5 and a molecular weight of 518.08 g/mol. Its IUPAC name is 4-[6-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-7-naphthalen-1-ylquinazolin-2-yl]-N,N-dimethylbutan-1-amine.

Molecular Properties

• Compound Name: 4-[6-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-7-naphthalen-1-ylquinazolin-2-yl]-N,N-dimethylbutan-1-amine
• PubChem CID: 175744381
• Molecular Formula: C30H33ClFN5
• Molecular Weight: 518.08 g/mol
• Exact Mass: 517.24
• IUPAC Name: 4-[6-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-7-naphthalen-1-ylquinazolin-2-yl]-N,N-dimethylbutan-1-amine
• SMILES: CN(C)CCCCc1nc(N2C[C@H]3CC[C@@H](C2)N3)c2cc(Cl)c(-c3cccc4ccccc34)c(F)c2n1
• InChI: InChI=1S/C30H33ClFN5/c1-36(2)15-6-5-12-26-34-29-24(30(35-26)37-17-20-13-14-21(18-37)33-20)16-25(31)27(28(29)32)23-11-7-9-19-8-3-4-10-22(19)23/h3-4,7-11,16,20-21,33H,5-6,12-15,17-18H2,1-2H3/t20-,21+
• InChIKey: NAMWZJDTGGMAOV-OYRHEFFESA-N
• XLogP: 6.07
• TPSA: 44.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.08
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-7-naphthalen-1-ylquinazolin-2-yl]-N,N-dimethylbutan-1-amine?

The IUPAC name of 4-[6-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-7-naphthalen-1-ylquinazolin-2-yl]-N,N-dimethylbutan-1-amine (CID 175744381) is 4-[6-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-7-naphthalen-1-ylquinazolin-2-yl]-N,N-dimethylbutan-1-amine.

What is the SMILES notation for 4-[6-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-7-naphthalen-1-ylquinazolin-2-yl]-N,N-dimethylbutan-1-amine?

The canonical SMILES for 4-[6-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-7-naphthalen-1-ylquinazolin-2-yl]-N,N-dimethylbutan-1-amine is CN(C)CCCCc1nc(N2C[C@H]3CC[C@@H](C2)N3)c2cc(Cl)c(-c3cccc4ccccc34)c(F)c2n1.

What is the InChIKey of 4-[6-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-7-naphthalen-1-ylquinazolin-2-yl]-N,N-dimethylbutan-1-amine?

The InChIKey is NAMWZJDTGGMAOV-OYRHEFFESA-N. The full InChI is InChI=1S/C30H33ClFN5/c1-36(2)15-6-5-12-26-34-29-24(30(35-26)37-17-20-13-14-21(18-37)33-20)16-25(31)27(28(29)32)23-11-7-9-19-8-3-4-10-22(19)23/h3-4,7-11,16,20-21,33H,5-6,12-15,17-18H2,1-2H3/t20-,21+.

What are the key properties of 4-[6-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-7-naphthalen-1-ylquinazolin-2-yl]-N,N-dimethylbutan-1-amine?

4-[6-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-7-naphthalen-1-ylquinazolin-2-yl]-N,N-dimethylbutan-1-amine has a molecular weight of 518.08 g/mol, XLogP of 6.07, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-7-naphthalen-1-ylquinazolin-2-yl]-N,N-dimethylbutan-1-amine is sourced from PubChem (CID 175744381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).