(1E,3E)-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propoxy]-6,8-difluoroquinazolin-7-yl]-1-(3-ethyl-2-methylphenyl)penta-1,3-dien-2-ol

C37H47F2N5O3 — CID 170409511

About (1E,3E)-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propoxy]-6,8-difluoroquinazolin-7-yl]-1-(3-ethyl-2-methylphenyl)penta-1,3-dien-2-ol

(1E,3E)-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propoxy]-6,8-difluoroquinazolin-7-yl]-1-(3-ethyl-2-methylphenyl)penta-1,3-dien-2-ol (PubChem CID 170409511) has the molecular formula C37H47F2N5O3 and a molecular weight of 647.81 g/mol. Its IUPAC name is (1E,3E)-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propoxy]-6,8-difluoroquinazolin-7-yl]-1-(3-ethyl-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)-2-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propoxy]-6,8-difluoroquinazolin-7-yl]-1-(3-ethyl-2-methylphenyl)penta-1,3-dien-2-ol
• PubChem CID: 170409511
• Molecular Formula: C37H47F2N5O3
• Molecular Weight: 647.81 g/mol
• Exact Mass: 647.36
• IUPAC Name: (1E,3E)-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propoxy]-6,8-difluoroquinazolin-7-yl]-1-(3-ethyl-2-methylphenyl)penta-1,3-dien-2-ol
• SMILES: CCc1cccc(/C=C(O)\C=C(/C)c2c(F)cc3c(N4CC5CCC(C4)N5)nc(OCCCN4C[C@@H](C)O[C@@H](C)C4)nc3c2F)c1C
• InChI: InChI=1S/C37H47F2N5O3/c1-6-26-9-7-10-27(25(26)5)16-30(45)15-22(2)33-32(38)17-31-35(34(33)39)41-37(42-36(31)44-20-28-11-12-29(21-44)40-28)46-14-8-13-43-18-23(3)47-24(4)19-43/h7,9-10,15-17,23-24,28-29,40,45H,6,8,11-14,18-21H2,1-5H3/b22-15+,30-16+/t23-,24+,28?,29?
• InChIKey: PHAWLXDMYWAJRR-JSWYSPNGSA-N
• XLogP: 6.60
• TPSA: 82.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.81
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propoxy]-6,8-difluoroquinazolin-7-yl]-1-(3-ethyl-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)-2-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propoxy]-6,8-difluoroquinazolin-7-yl]-1-(3-ethyl-2-methylphenyl)penta-1,3-dien-2-ol (CID 170409511) is (1E,3E)-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propoxy]-6,8-difluoroquinazolin-7-yl]-1-(3-ethyl-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)-2-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propoxy]-6,8-difluoroquinazolin-7-yl]-1-(3-ethyl-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)-2-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propoxy]-6,8-difluoroquinazolin-7-yl]-1-(3-ethyl-2-methylphenyl)penta-1,3-dien-2-ol is CCc1cccc(/C=C(O)\C=C(/C)c2c(F)cc3c(N4CC5CCC(C4)N5)nc(OCCCN4C[C@@H](C)O[C@@H](C)C4)nc3c2F)c1C.

What is the InChIKey of (1E,3E)-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propoxy]-6,8-difluoroquinazolin-7-yl]-1-(3-ethyl-2-methylphenyl)penta-1,3-dien-2-ol?

The InChIKey is PHAWLXDMYWAJRR-JSWYSPNGSA-N. The full InChI is InChI=1S/C37H47F2N5O3/c1-6-26-9-7-10-27(25(26)5)16-30(45)15-22(2)33-32(38)17-31-35(34(33)39)41-37(42-36(31)44-20-28-11-12-29(21-44)40-28)46-14-8-13-43-18-23(3)47-24(4)19-43/h7,9-10,15-17,23-24,28-29,40,45H,6,8,11-14,18-21H2,1-5H3/b22-15+,30-16+/t23-,24+,28?,29?.

What are the key properties of (1E,3E)-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propoxy]-6,8-difluoroquinazolin-7-yl]-1-(3-ethyl-2-methylphenyl)penta-1,3-dien-2-ol?

(1E,3E)-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propoxy]-6,8-difluoroquinazolin-7-yl]-1-(3-ethyl-2-methylphenyl)penta-1,3-dien-2-ol has a molecular weight of 647.81 g/mol, XLogP of 6.60, 10 rotatable bonds, 2 hydrogen bond donors, and 8 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)-2-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propoxy]-6,8-difluoroquinazolin-7-yl]-1-(3-ethyl-2-methylphenyl)penta-1,3-dien-2-ol is sourced from PubChem (CID 170409511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).