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

C32H37ClFN5O2 — CID 170408235

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

(1E,3E)-4-[2-[3-(azetidin-1-yl)propoxy]-6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoroquinazolin-7-yl]-1-(2-methylphenyl)penta-1,3-dien-2-ol (PubChem CID 170408235) has the molecular formula C32H37ClFN5O2 and a molecular weight of 578.13 g/mol. Its IUPAC name is (1E,3E)-4-[2-[3-(azetidin-1-yl)propoxy]-6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoroquinazolin-7-yl]-1-(2-methylphenyl)penta-1,3-dien-2-ol.

Molecular Properties

• Compound Name: (1E,3E)-4-[2-[3-(azetidin-1-yl)propoxy]-6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoroquinazolin-7-yl]-1-(2-methylphenyl)penta-1,3-dien-2-ol
• PubChem CID: 170408235
• Molecular Formula: C32H37ClFN5O2
• Molecular Weight: 578.13 g/mol
• Exact Mass: 577.26
• IUPAC Name: (1E,3E)-4-[2-[3-(azetidin-1-yl)propoxy]-6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-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(OCCCN3CCC3)nc2c1F
• InChI: InChI=1S/C32H37ClFN5O2/c1-20-7-3-4-8-22(20)16-25(40)15-21(2)28-27(33)17-26-30(29(28)34)36-32(41-14-6-13-38-11-5-12-38)37-31(26)39-18-23-9-10-24(19-39)35-23/h3-4,7-8,15-17,23-24,35,40H,5-6,9-14,18-19H2,1-2H3/b21-15+,25-16+
• InChIKey: AEAMHVXAKPFCOK-UPXQHGRYSA-N
• XLogP: 6.15
• TPSA: 73.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.13
LogP ≤ 5	6.15
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-[2-[3-(azetidin-1-yl)propoxy]-6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoroquinazolin-7-yl]-1-(2-methylphenyl)penta-1,3-dien-2-ol?

The IUPAC name of (1E,3E)-4-[2-[3-(azetidin-1-yl)propoxy]-6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoroquinazolin-7-yl]-1-(2-methylphenyl)penta-1,3-dien-2-ol (CID 170408235) is (1E,3E)-4-[2-[3-(azetidin-1-yl)propoxy]-6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoroquinazolin-7-yl]-1-(2-methylphenyl)penta-1,3-dien-2-ol.

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

The canonical SMILES for (1E,3E)-4-[2-[3-(azetidin-1-yl)propoxy]-6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-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(OCCCN3CCC3)nc2c1F.

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

The InChIKey is AEAMHVXAKPFCOK-UPXQHGRYSA-N. The full InChI is InChI=1S/C32H37ClFN5O2/c1-20-7-3-4-8-22(20)16-25(40)15-21(2)28-27(33)17-26-30(29(28)34)36-32(41-14-6-13-38-11-5-12-38)37-31(26)39-18-23-9-10-24(19-39)35-23/h3-4,7-8,15-17,23-24,35,40H,5-6,9-14,18-19H2,1-2H3/b21-15+,25-16+.

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

(1E,3E)-4-[2-[3-(azetidin-1-yl)propoxy]-6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoroquinazolin-7-yl]-1-(2-methylphenyl)penta-1,3-dien-2-ol has a molecular weight of 578.13 g/mol, XLogP of 6.15, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1E,3E)-4-[2-[3-(azetidin-1-yl)propoxy]-6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoroquinazolin-7-yl]-1-(2-methylphenyl)penta-1,3-dien-2-ol is sourced from PubChem (CID 170408235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).