1-[8-[(5Z)-7-bromo-6-butan-2-ylimino-2-chloro-5-ethylidenequinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]propan-2-ol

C23H31BrClN5O — CID 172596201

About 1-[8-[(5Z)-7-bromo-6-butan-2-ylimino-2-chloro-5-ethylidenequinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]propan-2-ol

1-[8-[(5Z)-7-bromo-6-butan-2-ylimino-2-chloro-5-ethylidenequinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]propan-2-ol (PubChem CID 172596201) has the molecular formula C23H31BrClN5O and a molecular weight of 508.89 g/mol. Its IUPAC name is 1-[8-[(5Z)-7-bromo-6-butan-2-ylimino-2-chloro-5-ethylidenequinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]propan-2-ol.

Molecular Properties

• Compound Name: 1-[8-[(5Z)-7-bromo-6-butan-2-ylimino-2-chloro-5-ethylidenequinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]propan-2-ol
• PubChem CID: 172596201
• Molecular Formula: C23H31BrClN5O
• Molecular Weight: 508.89 g/mol
• Exact Mass: 507.14
• IUPAC Name: 1-[8-[(5Z)-7-bromo-6-butan-2-ylimino-2-chloro-5-ethylidenequinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]propan-2-ol
• SMILES: C/C=C1C(=N\C(C)CC)\C(Br)=Cc2nc(Cl)nc(N3C4CCC3CN(CC(C)O)C4)c2\1
• InChI: InChI=1S/C23H31BrClN5O/c1-5-13(3)26-21-17(6-2)20-19(9-18(21)24)27-23(25)28-22(20)30-15-7-8-16(30)12-29(11-15)10-14(4)31/h6,9,13-16,31H,5,7-8,10-12H2,1-4H3/b17-6-,26-21-
• InChIKey: NGLNSBJTSJSGPQ-NNPUYDGPSA-N
• XLogP: 4.56
• TPSA: 64.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.89
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[8-[(5Z)-7-bromo-6-butan-2-ylimino-2-chloro-5-ethylidenequinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]propan-2-ol?

The IUPAC name of 1-[8-[(5Z)-7-bromo-6-butan-2-ylimino-2-chloro-5-ethylidenequinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]propan-2-ol (CID 172596201) is 1-[8-[(5Z)-7-bromo-6-butan-2-ylimino-2-chloro-5-ethylidenequinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]propan-2-ol.

What is the SMILES notation for 1-[8-[(5Z)-7-bromo-6-butan-2-ylimino-2-chloro-5-ethylidenequinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]propan-2-ol?

The canonical SMILES for 1-[8-[(5Z)-7-bromo-6-butan-2-ylimino-2-chloro-5-ethylidenequinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]propan-2-ol is C/C=C1C(=N\C(C)CC)\C(Br)=Cc2nc(Cl)nc(N3C4CCC3CN(CC(C)O)C4)c2\1.

What is the InChIKey of 1-[8-[(5Z)-7-bromo-6-butan-2-ylimino-2-chloro-5-ethylidenequinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]propan-2-ol?

The InChIKey is NGLNSBJTSJSGPQ-NNPUYDGPSA-N. The full InChI is InChI=1S/C23H31BrClN5O/c1-5-13(3)26-21-17(6-2)20-19(9-18(21)24)27-23(25)28-22(20)30-15-7-8-16(30)12-29(11-15)10-14(4)31/h6,9,13-16,31H,5,7-8,10-12H2,1-4H3/b17-6-,26-21-.

What are the key properties of 1-[8-[(5Z)-7-bromo-6-butan-2-ylimino-2-chloro-5-ethylidenequinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]propan-2-ol?

1-[8-[(5Z)-7-bromo-6-butan-2-ylimino-2-chloro-5-ethylidenequinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]propan-2-ol has a molecular weight of 508.89 g/mol, XLogP of 4.56, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[8-[(5Z)-7-bromo-6-butan-2-ylimino-2-chloro-5-ethylidenequinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]propan-2-ol is sourced from PubChem (CID 172596201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).