2-[3-(azetidin-1-yl)propoxy]-7-[2-[2-[(1Z)-buta-1,3-dienyl]phenyl]ethyl]-6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoroquinazoline

C32H37ClFN5O — CID 170094631

About 2-[3-(azetidin-1-yl)propoxy]-7-[2-[2-[(1Z)-buta-1,3-dienyl]phenyl]ethyl]-6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoroquinazoline

2-[3-(azetidin-1-yl)propoxy]-7-[2-[2-[(1Z)-buta-1,3-dienyl]phenyl]ethyl]-6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoroquinazoline (PubChem CID 170094631) has the molecular formula C32H37ClFN5O and a molecular weight of 562.13 g/mol. Its IUPAC name is 2-[3-(azetidin-1-yl)propoxy]-7-[2-[2-[(1Z)-buta-1,3-dienyl]phenyl]ethyl]-6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoroquinazoline.

Molecular Properties

• Compound Name: 2-[3-(azetidin-1-yl)propoxy]-7-[2-[2-[(1Z)-buta-1,3-dienyl]phenyl]ethyl]-6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoroquinazoline
• PubChem CID: 170094631
• Molecular Formula: C32H37ClFN5O
• Molecular Weight: 562.13 g/mol
• Exact Mass: 561.27
• IUPAC Name: 2-[3-(azetidin-1-yl)propoxy]-7-[2-[2-[(1Z)-buta-1,3-dienyl]phenyl]ethyl]-6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoroquinazoline
• SMILES: C=C/C=C\c1ccccc1CCc1c(Cl)cc2c(N3CC4CCC(C3)N4)nc(OCCCN3CCC3)nc2c1F
• InChI: InChI=1S/C32H37ClFN5O/c1-2-3-8-22-9-4-5-10-23(22)11-14-26-28(33)19-27-30(29(26)34)36-32(40-18-7-17-38-15-6-16-38)37-31(27)39-20-24-12-13-25(21-39)35-24/h2-5,8-10,19,24-25,35H,1,6-7,11-18,20-21H2/b8-3-
• InChIKey: JQRNPSGGLMJMAL-BAQGIRSFSA-N
• XLogP: 5.82
• TPSA: 53.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.13
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-(azetidin-1-yl)propoxy]-7-[2-[2-[(1Z)-buta-1,3-dienyl]phenyl]ethyl]-6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoroquinazoline?

The IUPAC name of 2-[3-(azetidin-1-yl)propoxy]-7-[2-[2-[(1Z)-buta-1,3-dienyl]phenyl]ethyl]-6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoroquinazoline (CID 170094631) is 2-[3-(azetidin-1-yl)propoxy]-7-[2-[2-[(1Z)-buta-1,3-dienyl]phenyl]ethyl]-6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoroquinazoline.

What is the SMILES notation for 2-[3-(azetidin-1-yl)propoxy]-7-[2-[2-[(1Z)-buta-1,3-dienyl]phenyl]ethyl]-6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoroquinazoline?

The canonical SMILES for 2-[3-(azetidin-1-yl)propoxy]-7-[2-[2-[(1Z)-buta-1,3-dienyl]phenyl]ethyl]-6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoroquinazoline is C=C/C=C\c1ccccc1CCc1c(Cl)cc2c(N3CC4CCC(C3)N4)nc(OCCCN3CCC3)nc2c1F.

What is the InChIKey of 2-[3-(azetidin-1-yl)propoxy]-7-[2-[2-[(1Z)-buta-1,3-dienyl]phenyl]ethyl]-6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoroquinazoline?

The InChIKey is JQRNPSGGLMJMAL-BAQGIRSFSA-N. The full InChI is InChI=1S/C32H37ClFN5O/c1-2-3-8-22-9-4-5-10-23(22)11-14-26-28(33)19-27-30(29(26)34)36-32(40-18-7-17-38-15-6-16-38)37-31(27)39-20-24-12-13-25(21-39)35-24/h2-5,8-10,19,24-25,35H,1,6-7,11-18,20-21H2/b8-3-.

What are the key properties of 2-[3-(azetidin-1-yl)propoxy]-7-[2-[2-[(1Z)-buta-1,3-dienyl]phenyl]ethyl]-6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoroquinazoline?

2-[3-(azetidin-1-yl)propoxy]-7-[2-[2-[(1Z)-buta-1,3-dienyl]phenyl]ethyl]-6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoroquinazoline has a molecular weight of 562.13 g/mol, XLogP of 5.82, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(azetidin-1-yl)propoxy]-7-[2-[2-[(1Z)-buta-1,3-dienyl]phenyl]ethyl]-6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoroquinazoline is sourced from PubChem (CID 170094631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).