(1E)-1-[2-[[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(3-pyrrolidin-1-ylpropoxy)quinazolin-7-yl]methyl]phenyl]buta-1,3-dien-2-ol

C32H37ClFN5O2 — CID 170094658

About (1E)-1-[2-[[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(3-pyrrolidin-1-ylpropoxy)quinazolin-7-yl]methyl]phenyl]buta-1,3-dien-2-ol

(1E)-1-[2-[[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(3-pyrrolidin-1-ylpropoxy)quinazolin-7-yl]methyl]phenyl]buta-1,3-dien-2-ol (PubChem CID 170094658) has the molecular formula C32H37ClFN5O2 and a molecular weight of 578.13 g/mol. Its IUPAC name is (1E)-1-[2-[[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(3-pyrrolidin-1-ylpropoxy)quinazolin-7-yl]methyl]phenyl]buta-1,3-dien-2-ol.

Molecular Properties

• Compound Name: (1E)-1-[2-[[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(3-pyrrolidin-1-ylpropoxy)quinazolin-7-yl]methyl]phenyl]buta-1,3-dien-2-ol
• PubChem CID: 170094658
• Molecular Formula: C32H37ClFN5O2
• Molecular Weight: 578.13 g/mol
• Exact Mass: 577.26
• IUPAC Name: (1E)-1-[2-[[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(3-pyrrolidin-1-ylpropoxy)quinazolin-7-yl]methyl]phenyl]buta-1,3-dien-2-ol
• SMILES: C=C/C(O)=C\c1ccccc1Cc1c(Cl)cc2c(N3CC4CCC(C3)N4)nc(OCCCN3CCCC3)nc2c1F
• InChI: InChI=1S/C32H37ClFN5O2/c1-2-25(40)16-21-8-3-4-9-22(21)17-26-28(33)18-27-30(29(26)34)36-32(41-15-7-14-38-12-5-6-13-38)37-31(27)39-19-23-10-11-24(20-39)35-23/h2-4,8-9,16,18,23-24,35,40H,1,5-7,10-15,17,19-20H2/b25-16+
• InChIKey: ACVHKADTGRAURR-PCLIKHOPSA-N
• XLogP: 5.90
• TPSA: 73.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.13
LogP ≤ 5	5.90
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)-1-[2-[[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(3-pyrrolidin-1-ylpropoxy)quinazolin-7-yl]methyl]phenyl]buta-1,3-dien-2-ol?

The IUPAC name of (1E)-1-[2-[[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(3-pyrrolidin-1-ylpropoxy)quinazolin-7-yl]methyl]phenyl]buta-1,3-dien-2-ol (CID 170094658) is (1E)-1-[2-[[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(3-pyrrolidin-1-ylpropoxy)quinazolin-7-yl]methyl]phenyl]buta-1,3-dien-2-ol.

What is the SMILES notation for (1E)-1-[2-[[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(3-pyrrolidin-1-ylpropoxy)quinazolin-7-yl]methyl]phenyl]buta-1,3-dien-2-ol?

The canonical SMILES for (1E)-1-[2-[[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(3-pyrrolidin-1-ylpropoxy)quinazolin-7-yl]methyl]phenyl]buta-1,3-dien-2-ol is C=C/C(O)=C\c1ccccc1Cc1c(Cl)cc2c(N3CC4CCC(C3)N4)nc(OCCCN3CCCC3)nc2c1F.

What is the InChIKey of (1E)-1-[2-[[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(3-pyrrolidin-1-ylpropoxy)quinazolin-7-yl]methyl]phenyl]buta-1,3-dien-2-ol?

The InChIKey is ACVHKADTGRAURR-PCLIKHOPSA-N. The full InChI is InChI=1S/C32H37ClFN5O2/c1-2-25(40)16-21-8-3-4-9-22(21)17-26-28(33)18-27-30(29(26)34)36-32(41-15-7-14-38-12-5-6-13-38)37-31(27)39-19-23-10-11-24(20-39)35-23/h2-4,8-9,16,18,23-24,35,40H,1,5-7,10-15,17,19-20H2/b25-16+.

What are the key properties of (1E)-1-[2-[[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(3-pyrrolidin-1-ylpropoxy)quinazolin-7-yl]methyl]phenyl]buta-1,3-dien-2-ol?

(1E)-1-[2-[[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(3-pyrrolidin-1-ylpropoxy)quinazolin-7-yl]methyl]phenyl]buta-1,3-dien-2-ol has a molecular weight of 578.13 g/mol, XLogP of 5.90, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1E)-1-[2-[[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(3-pyrrolidin-1-ylpropoxy)quinazolin-7-yl]methyl]phenyl]buta-1,3-dien-2-ol is sourced from PubChem (CID 170094658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).