(1E,3E)-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-1-(2-methylphenyl)penta-1,3-dien-2-ol

C32H37F2N5O2 — CID 170409146

About (1E,3E)-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-1-(2-methylphenyl)penta-1,3-dien-2-ol

(1E,3E)-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-1-(2-methylphenyl)penta-1,3-dien-2-ol (PubChem CID 170409146) has the molecular formula C32H37F2N5O2 and a molecular weight of 561.68 g/mol. Its IUPAC name is (1E,3E)-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-1-(2-methylphenyl)penta-1,3-dien-2-ol.

Molecular Properties

• Compound Name: (1E,3E)-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-1-(2-methylphenyl)penta-1,3-dien-2-ol
• PubChem CID: 170409146
• Molecular Formula: C32H37F2N5O2
• Molecular Weight: 561.68 g/mol
• Exact Mass: 561.29
• IUPAC Name: (1E,3E)-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-1-(2-methylphenyl)penta-1,3-dien-2-ol
• SMILES: C/C(=C\C(O)=C/c1ccccc1C)c1c(F)cc2c(N3CC4CCC(C3)N4)nc(OC[C@@H]3CCCN3C)nc2c1F
• InChI: InChI=1S/C32H37F2N5O2/c1-19-7-4-5-8-21(19)14-25(40)13-20(2)28-27(33)15-26-30(29(28)34)36-32(41-18-24-9-6-12-38(24)3)37-31(26)39-16-22-10-11-23(17-39)35-22/h4-5,7-8,13-15,22-24,35,40H,6,9-12,16-18H2,1-3H3/b20-13+,25-14+/t22?,23?,24-/m0/s1
• InChIKey: KMGNOMHHIDPQPY-BQCYXGNXSA-N
• XLogP: 5.63
• TPSA: 73.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.68
LogP ≤ 5	5.63
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': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1E,3E)-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-1-(2-methylphenyl)penta-1,3-dien-2-ol?

The IUPAC name of (1E,3E)-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-1-(2-methylphenyl)penta-1,3-dien-2-ol (CID 170409146) is (1E,3E)-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-1-(2-methylphenyl)penta-1,3-dien-2-ol.

What is the SMILES notation for (1E,3E)-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-1-(2-methylphenyl)penta-1,3-dien-2-ol?

The canonical SMILES for (1E,3E)-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-1-(2-methylphenyl)penta-1,3-dien-2-ol is C/C(=C\C(O)=C/c1ccccc1C)c1c(F)cc2c(N3CC4CCC(C3)N4)nc(OC[C@@H]3CCCN3C)nc2c1F.

What is the InChIKey of (1E,3E)-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-1-(2-methylphenyl)penta-1,3-dien-2-ol?

The InChIKey is KMGNOMHHIDPQPY-BQCYXGNXSA-N. The full InChI is InChI=1S/C32H37F2N5O2/c1-19-7-4-5-8-21(19)14-25(40)13-20(2)28-27(33)15-26-30(29(28)34)36-32(41-18-24-9-6-12-38(24)3)37-31(26)39-16-22-10-11-23(17-39)35-22/h4-5,7-8,13-15,22-24,35,40H,6,9-12,16-18H2,1-3H3/b20-13+,25-14+/t22?,23?,24-/m0/s1.

What are the key properties of (1E,3E)-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-1-(2-methylphenyl)penta-1,3-dien-2-ol?

(1E,3E)-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-1-(2-methylphenyl)penta-1,3-dien-2-ol has a molecular weight of 561.68 g/mol, XLogP of 5.63, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1E,3E)-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-1-(2-methylphenyl)penta-1,3-dien-2-ol is sourced from PubChem (CID 170409146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).