N-(4-bromo-2-fluorocyclohexa-1,5-dien-1-yl)-8-methoxy-9-(2-morpholin-4-ylethoxy)-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine

C24H27BrFN5O4 — CID 142993674

About N-(4-bromo-2-fluorocyclohexa-1,5-dien-1-yl)-8-methoxy-9-(2-morpholin-4-ylethoxy)-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine

N-(4-bromo-2-fluorocyclohexa-1,5-dien-1-yl)-8-methoxy-9-(2-morpholin-4-ylethoxy)-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine (PubChem CID 142993674) has the molecular formula C24H27BrFN5O4 and a molecular weight of 548.41 g/mol. Its IUPAC name is N-(4-bromo-2-fluorocyclohexa-1,5-dien-1-yl)-8-methoxy-9-(2-morpholin-4-ylethoxy)-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine.

Molecular Properties

• Compound Name: N-(4-bromo-2-fluorocyclohexa-1,5-dien-1-yl)-8-methoxy-9-(2-morpholin-4-ylethoxy)-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine
• PubChem CID: 142993674
• Molecular Formula: C24H27BrFN5O4
• Molecular Weight: 548.41 g/mol
• Exact Mass: 547.12
• IUPAC Name: N-(4-bromo-2-fluorocyclohexa-1,5-dien-1-yl)-8-methoxy-9-(2-morpholin-4-ylethoxy)-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine
• SMILES: COc1cc2c(cc1OCCN1CCOCC1)Oc1ncnc(NC3=C(F)CC(Br)C=C3)c1NC2
• InChI: InChI=1S/C24H27BrFN5O4/c1-32-20-10-15-13-27-22-23(30-18-3-2-16(25)11-17(18)26)28-14-29-24(22)35-19(15)12-21(20)34-9-6-31-4-7-33-8-5-31/h2-3,10,12,14,16,27H,4-9,11,13H2,1H3,(H,28,29,30)
• InChIKey: KDRIFWVLMLZVHE-UHFFFAOYSA-N
• XLogP: 4.23
• TPSA: 90.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.41
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-fluorocyclohexa-1,5-dien-1-yl)-8-methoxy-9-(2-morpholin-4-ylethoxy)-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine?

The IUPAC name of N-(4-bromo-2-fluorocyclohexa-1,5-dien-1-yl)-8-methoxy-9-(2-morpholin-4-ylethoxy)-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine (CID 142993674) is N-(4-bromo-2-fluorocyclohexa-1,5-dien-1-yl)-8-methoxy-9-(2-morpholin-4-ylethoxy)-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine.

What is the SMILES notation for N-(4-bromo-2-fluorocyclohexa-1,5-dien-1-yl)-8-methoxy-9-(2-morpholin-4-ylethoxy)-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine?

The canonical SMILES for N-(4-bromo-2-fluorocyclohexa-1,5-dien-1-yl)-8-methoxy-9-(2-morpholin-4-ylethoxy)-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine is COc1cc2c(cc1OCCN1CCOCC1)Oc1ncnc(NC3=C(F)CC(Br)C=C3)c1NC2.

What is the InChIKey of N-(4-bromo-2-fluorocyclohexa-1,5-dien-1-yl)-8-methoxy-9-(2-morpholin-4-ylethoxy)-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine?

The InChIKey is KDRIFWVLMLZVHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27BrFN5O4/c1-32-20-10-15-13-27-22-23(30-18-3-2-16(25)11-17(18)26)28-14-29-24(22)35-19(15)12-21(20)34-9-6-31-4-7-33-8-5-31/h2-3,10,12,14,16,27H,4-9,11,13H2,1H3,(H,28,29,30).

What are the key properties of N-(4-bromo-2-fluorocyclohexa-1,5-dien-1-yl)-8-methoxy-9-(2-morpholin-4-ylethoxy)-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine?

N-(4-bromo-2-fluorocyclohexa-1,5-dien-1-yl)-8-methoxy-9-(2-morpholin-4-ylethoxy)-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine has a molecular weight of 548.41 g/mol, XLogP of 4.23, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-bromo-2-fluorocyclohexa-1,5-dien-1-yl)-8-methoxy-9-(2-morpholin-4-ylethoxy)-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine is sourced from PubChem (CID 142993674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).