(1E,3E)-4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[3-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)propoxy]quinazolin-7-yl]-1-phenylbuta-1,3-dien-2-amine

C33H38ClFN6O2 — CID 170409176

About (1E,3E)-4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[3-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)propoxy]quinazolin-7-yl]-1-phenylbuta-1,3-dien-2-amine

(1E,3E)-4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[3-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)propoxy]quinazolin-7-yl]-1-phenylbuta-1,3-dien-2-amine (PubChem CID 170409176) has the molecular formula C33H38ClFN6O2 and a molecular weight of 605.16 g/mol. Its IUPAC name is (1E,3E)-4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[3-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)propoxy]quinazolin-7-yl]-1-phenylbuta-1,3-dien-2-amine.

Molecular Properties

• Compound Name: (1E,3E)-4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[3-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)propoxy]quinazolin-7-yl]-1-phenylbuta-1,3-dien-2-amine
• PubChem CID: 170409176
• Molecular Formula: C33H38ClFN6O2
• Molecular Weight: 605.16 g/mol
• Exact Mass: 604.27
• IUPAC Name: (1E,3E)-4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[3-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)propoxy]quinazolin-7-yl]-1-phenylbuta-1,3-dien-2-amine
• SMILES: NC(/C=C/c1c(Cl)cc2c(N3CC4CCC(C3)N4)nc(OCCCN3C4CCC3COC4)nc2c1F)=C/c1ccccc1
• InChI: InChI=1S/C33H38ClFN6O2/c34-29-16-28-31(30(35)27(29)12-7-22(36)15-21-5-2-1-3-6-21)38-33(39-32(28)40-17-23-8-9-24(18-40)37-23)43-14-4-13-41-25-10-11-26(41)20-42-19-25/h1-3,5-7,12,15-16,23-26,37H,4,8-11,13-14,17-20,36H2/b12-7+,22-15+
• InChIKey: NNNWNZZRMAXSSY-GIDDJLOASA-N
• XLogP: 5.01
• TPSA: 88.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.16
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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 (1E,3E)-4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[3-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)propoxy]quinazolin-7-yl]-1-phenylbuta-1,3-dien-2-amine?

The IUPAC name of (1E,3E)-4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[3-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)propoxy]quinazolin-7-yl]-1-phenylbuta-1,3-dien-2-amine (CID 170409176) is (1E,3E)-4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[3-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)propoxy]quinazolin-7-yl]-1-phenylbuta-1,3-dien-2-amine.

What is the SMILES notation for (1E,3E)-4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[3-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)propoxy]quinazolin-7-yl]-1-phenylbuta-1,3-dien-2-amine?

The canonical SMILES for (1E,3E)-4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[3-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)propoxy]quinazolin-7-yl]-1-phenylbuta-1,3-dien-2-amine is NC(/C=C/c1c(Cl)cc2c(N3CC4CCC(C3)N4)nc(OCCCN3C4CCC3COC4)nc2c1F)=C/c1ccccc1.

What is the InChIKey of (1E,3E)-4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[3-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)propoxy]quinazolin-7-yl]-1-phenylbuta-1,3-dien-2-amine?

The InChIKey is NNNWNZZRMAXSSY-GIDDJLOASA-N. The full InChI is InChI=1S/C33H38ClFN6O2/c34-29-16-28-31(30(35)27(29)12-7-22(36)15-21-5-2-1-3-6-21)38-33(39-32(28)40-17-23-8-9-24(18-40)37-23)43-14-4-13-41-25-10-11-26(41)20-42-19-25/h1-3,5-7,12,15-16,23-26,37H,4,8-11,13-14,17-20,36H2/b12-7+,22-15+.

What are the key properties of (1E,3E)-4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[3-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)propoxy]quinazolin-7-yl]-1-phenylbuta-1,3-dien-2-amine?

(1E,3E)-4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[3-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)propoxy]quinazolin-7-yl]-1-phenylbuta-1,3-dien-2-amine has a molecular weight of 605.16 g/mol, XLogP of 5.01, 9 rotatable bonds, 2 hydrogen bond donors, and 8 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)-8-fluoro-2-[3-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)propoxy]quinazolin-7-yl]-1-phenylbuta-1,3-dien-2-amine is sourced from PubChem (CID 170409176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).