(1E,3E)-4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[3-(dimethylamino)propoxy]-8-fluoroquinazolin-7-yl]-1-(2-methylphenyl)penta-1,3-dien-2-ol

C31H37ClFN5O2 — CID 170407956

About (1E,3E)-4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[3-(dimethylamino)propoxy]-8-fluoroquinazolin-7-yl]-1-(2-methylphenyl)penta-1,3-dien-2-ol

(1E,3E)-4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[3-(dimethylamino)propoxy]-8-fluoroquinazolin-7-yl]-1-(2-methylphenyl)penta-1,3-dien-2-ol (PubChem CID 170407956) has the molecular formula C31H37ClFN5O2 and a molecular weight of 566.12 g/mol. Its IUPAC name is (1E,3E)-4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[3-(dimethylamino)propoxy]-8-fluoroquinazolin-7-yl]-1-(2-methylphenyl)penta-1,3-dien-2-ol.

Molecular Properties

• Compound Name: (1E,3E)-4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[3-(dimethylamino)propoxy]-8-fluoroquinazolin-7-yl]-1-(2-methylphenyl)penta-1,3-dien-2-ol
• PubChem CID: 170407956
• Molecular Formula: C31H37ClFN5O2
• Molecular Weight: 566.12 g/mol
• Exact Mass: 565.26
• IUPAC Name: (1E,3E)-4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[3-(dimethylamino)propoxy]-8-fluoroquinazolin-7-yl]-1-(2-methylphenyl)penta-1,3-dien-2-ol
• SMILES: C/C(=C\C(O)=C/c1ccccc1C)c1c(Cl)cc2c(N3CC4CCC(C3)N4)nc(OCCCN(C)C)nc2c1F
• InChI: InChI=1S/C31H37ClFN5O2/c1-19-8-5-6-9-21(19)15-24(39)14-20(2)27-26(32)16-25-29(28(27)33)35-31(40-13-7-12-37(3)4)36-30(25)38-17-22-10-11-23(18-38)34-22/h5-6,8-9,14-16,22-23,34,39H,7,10-13,17-18H2,1-4H3/b20-14+,24-15+
• InChIKey: LSNNOKLSOGMRGQ-WBRUJLFDSA-N
• XLogP: 6.00
• TPSA: 73.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.12
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1E,3E)-4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[3-(dimethylamino)propoxy]-8-fluoroquinazolin-7-yl]-1-(2-methylphenyl)penta-1,3-dien-2-ol?

The IUPAC name of (1E,3E)-4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[3-(dimethylamino)propoxy]-8-fluoroquinazolin-7-yl]-1-(2-methylphenyl)penta-1,3-dien-2-ol (CID 170407956) is (1E,3E)-4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[3-(dimethylamino)propoxy]-8-fluoroquinazolin-7-yl]-1-(2-methylphenyl)penta-1,3-dien-2-ol.

What is the SMILES notation for (1E,3E)-4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[3-(dimethylamino)propoxy]-8-fluoroquinazolin-7-yl]-1-(2-methylphenyl)penta-1,3-dien-2-ol?

The canonical SMILES for (1E,3E)-4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[3-(dimethylamino)propoxy]-8-fluoroquinazolin-7-yl]-1-(2-methylphenyl)penta-1,3-dien-2-ol is C/C(=C\C(O)=C/c1ccccc1C)c1c(Cl)cc2c(N3CC4CCC(C3)N4)nc(OCCCN(C)C)nc2c1F.

What is the InChIKey of (1E,3E)-4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[3-(dimethylamino)propoxy]-8-fluoroquinazolin-7-yl]-1-(2-methylphenyl)penta-1,3-dien-2-ol?

The InChIKey is LSNNOKLSOGMRGQ-WBRUJLFDSA-N. The full InChI is InChI=1S/C31H37ClFN5O2/c1-19-8-5-6-9-21(19)15-24(39)14-20(2)27-26(32)16-25-29(28(27)33)35-31(40-13-7-12-37(3)4)36-30(25)38-17-22-10-11-23(18-38)34-22/h5-6,8-9,14-16,22-23,34,39H,7,10-13,17-18H2,1-4H3/b20-14+,24-15+.

What are the key properties of (1E,3E)-4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[3-(dimethylamino)propoxy]-8-fluoroquinazolin-7-yl]-1-(2-methylphenyl)penta-1,3-dien-2-ol?

(1E,3E)-4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[3-(dimethylamino)propoxy]-8-fluoroquinazolin-7-yl]-1-(2-methylphenyl)penta-1,3-dien-2-ol has a molecular weight of 566.12 g/mol, XLogP of 6.00, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1E,3E)-4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[3-(dimethylamino)propoxy]-8-fluoroquinazolin-7-yl]-1-(2-methylphenyl)penta-1,3-dien-2-ol is sourced from PubChem (CID 170407956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).