4,4-difluoro-8-morpholin-4-yl-N-[4-(5-phenylmethoxy-2,3-dihydroindol-1-yl)quinazolin-6-yl]oct-2-enamide

C35H37F2N5O3 — CID 54159076

About 4,4-difluoro-8-morpholin-4-yl-N-[4-(5-phenylmethoxy-2,3-dihydroindol-1-yl)quinazolin-6-yl]oct-2-enamide

4,4-difluoro-8-morpholin-4-yl-N-[4-(5-phenylmethoxy-2,3-dihydroindol-1-yl)quinazolin-6-yl]oct-2-enamide (PubChem CID 54159076) has the molecular formula C35H37F2N5O3 and a molecular weight of 613.71 g/mol. Its IUPAC name is 4,4-difluoro-8-morpholin-4-yl-N-[4-(5-phenylmethoxy-2,3-dihydroindol-1-yl)quinazolin-6-yl]oct-2-enamide.

Molecular Properties

• Compound Name: 4,4-difluoro-8-morpholin-4-yl-N-[4-(5-phenylmethoxy-2,3-dihydroindol-1-yl)quinazolin-6-yl]oct-2-enamide
• PubChem CID: 54159076
• Molecular Formula: C35H37F2N5O3
• Molecular Weight: 613.71 g/mol
• Exact Mass: 613.29
• IUPAC Name: 4,4-difluoro-8-morpholin-4-yl-N-[4-(5-phenylmethoxy-2,3-dihydroindol-1-yl)quinazolin-6-yl]oct-2-enamide
• SMILES: O=C(C=CC(F)(F)CCCCN1CCOCC1)Nc1ccc2ncnc(N3CCc4cc(OCc5ccccc5)ccc43)c2c1
• InChI: InChI=1S/C35H37F2N5O3/c36-35(37,14-4-5-16-41-18-20-44-21-19-41)15-12-33(43)40-28-8-10-31-30(23-28)34(39-25-38-31)42-17-13-27-22-29(9-11-32(27)42)45-24-26-6-2-1-3-7-26/h1-3,6-12,15,22-23,25H,4-5,13-14,16-21,24H2,(H,40,43)
• InChIKey: ONDMLKTZAJIGQM-UHFFFAOYSA-N
• XLogP: 6.54
• TPSA: 79.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.71
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-8-morpholin-4-yl-N-[4-(5-phenylmethoxy-2,3-dihydroindol-1-yl)quinazolin-6-yl]oct-2-enamide?

The IUPAC name of 4,4-difluoro-8-morpholin-4-yl-N-[4-(5-phenylmethoxy-2,3-dihydroindol-1-yl)quinazolin-6-yl]oct-2-enamide (CID 54159076) is 4,4-difluoro-8-morpholin-4-yl-N-[4-(5-phenylmethoxy-2,3-dihydroindol-1-yl)quinazolin-6-yl]oct-2-enamide.

What is the SMILES notation for 4,4-difluoro-8-morpholin-4-yl-N-[4-(5-phenylmethoxy-2,3-dihydroindol-1-yl)quinazolin-6-yl]oct-2-enamide?

The canonical SMILES for 4,4-difluoro-8-morpholin-4-yl-N-[4-(5-phenylmethoxy-2,3-dihydroindol-1-yl)quinazolin-6-yl]oct-2-enamide is O=C(C=CC(F)(F)CCCCN1CCOCC1)Nc1ccc2ncnc(N3CCc4cc(OCc5ccccc5)ccc43)c2c1.

What is the InChIKey of 4,4-difluoro-8-morpholin-4-yl-N-[4-(5-phenylmethoxy-2,3-dihydroindol-1-yl)quinazolin-6-yl]oct-2-enamide?

The InChIKey is ONDMLKTZAJIGQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37F2N5O3/c36-35(37,14-4-5-16-41-18-20-44-21-19-41)15-12-33(43)40-28-8-10-31-30(23-28)34(39-25-38-31)42-17-13-27-22-29(9-11-32(27)42)45-24-26-6-2-1-3-7-26/h1-3,6-12,15,22-23,25H,4-5,13-14,16-21,24H2,(H,40,43).

What are the key properties of 4,4-difluoro-8-morpholin-4-yl-N-[4-(5-phenylmethoxy-2,3-dihydroindol-1-yl)quinazolin-6-yl]oct-2-enamide?

4,4-difluoro-8-morpholin-4-yl-N-[4-(5-phenylmethoxy-2,3-dihydroindol-1-yl)quinazolin-6-yl]oct-2-enamide has a molecular weight of 613.71 g/mol, XLogP of 6.54, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4,4-difluoro-8-morpholin-4-yl-N-[4-(5-phenylmethoxy-2,3-dihydroindol-1-yl)quinazolin-6-yl]oct-2-enamide is sourced from PubChem (CID 54159076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).