3-[[5-bromo-2-(2-morpholin-4-yl-2-oxoethoxy)-3-nitrophenyl]methylideneamino]-2-cyclohexylquinazolin-4-one

C27H28BrN5O6 — CID 126301632

About 3-[[5-bromo-2-(2-morpholin-4-yl-2-oxoethoxy)-3-nitrophenyl]methylideneamino]-2-cyclohexylquinazolin-4-one

3-[[5-bromo-2-(2-morpholin-4-yl-2-oxoethoxy)-3-nitrophenyl]methylideneamino]-2-cyclohexylquinazolin-4-one (PubChem CID 126301632) has the molecular formula C27H28BrN5O6 and a molecular weight of 598.45 g/mol. Its IUPAC name is 3-[[5-bromo-2-(2-morpholin-4-yl-2-oxoethoxy)-3-nitrophenyl]methylideneamino]-2-cyclohexylquinazolin-4-one.

Molecular Properties

• Compound Name: 3-[[5-bromo-2-(2-morpholin-4-yl-2-oxoethoxy)-3-nitrophenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
• PubChem CID: 126301632
• Molecular Formula: C27H28BrN5O6
• Molecular Weight: 598.45 g/mol
• Exact Mass: 597.12
• IUPAC Name: 3-[[5-bromo-2-(2-morpholin-4-yl-2-oxoethoxy)-3-nitrophenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
• SMILES: O=C(COc1c(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc(Br)cc1[N+](=O)[O-])N1CCOCC1
• InChI: InChI=1S/C27H28BrN5O6/c28-20-14-19(25(23(15-20)33(36)37)39-17-24(34)31-10-12-38-13-11-31)16-29-32-26(18-6-2-1-3-7-18)30-22-9-5-4-8-21(22)27(32)35/h4-5,8-9,14-16,18H,1-3,6-7,10-13,17H2
• InChIKey: FKDRVJKTQAZIPA-UHFFFAOYSA-N
• XLogP: 4.23
• TPSA: 129.16 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.45
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[5-bromo-2-(2-morpholin-4-yl-2-oxoethoxy)-3-nitrophenyl]methylideneamino]-2-cyclohexylquinazolin-4-one?

The IUPAC name of 3-[[5-bromo-2-(2-morpholin-4-yl-2-oxoethoxy)-3-nitrophenyl]methylideneamino]-2-cyclohexylquinazolin-4-one (CID 126301632) is 3-[[5-bromo-2-(2-morpholin-4-yl-2-oxoethoxy)-3-nitrophenyl]methylideneamino]-2-cyclohexylquinazolin-4-one.

What is the SMILES notation for 3-[[5-bromo-2-(2-morpholin-4-yl-2-oxoethoxy)-3-nitrophenyl]methylideneamino]-2-cyclohexylquinazolin-4-one?

The canonical SMILES for 3-[[5-bromo-2-(2-morpholin-4-yl-2-oxoethoxy)-3-nitrophenyl]methylideneamino]-2-cyclohexylquinazolin-4-one is O=C(COc1c(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc(Br)cc1[N+](=O)[O-])N1CCOCC1.

What is the InChIKey of 3-[[5-bromo-2-(2-morpholin-4-yl-2-oxoethoxy)-3-nitrophenyl]methylideneamino]-2-cyclohexylquinazolin-4-one?

The InChIKey is FKDRVJKTQAZIPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28BrN5O6/c28-20-14-19(25(23(15-20)33(36)37)39-17-24(34)31-10-12-38-13-11-31)16-29-32-26(18-6-2-1-3-7-18)30-22-9-5-4-8-21(22)27(32)35/h4-5,8-9,14-16,18H,1-3,6-7,10-13,17H2.

What are the key properties of 3-[[5-bromo-2-(2-morpholin-4-yl-2-oxoethoxy)-3-nitrophenyl]methylideneamino]-2-cyclohexylquinazolin-4-one?

3-[[5-bromo-2-(2-morpholin-4-yl-2-oxoethoxy)-3-nitrophenyl]methylideneamino]-2-cyclohexylquinazolin-4-one has a molecular weight of 598.45 g/mol, XLogP of 4.23, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-bromo-2-(2-morpholin-4-yl-2-oxoethoxy)-3-nitrophenyl]methylideneamino]-2-cyclohexylquinazolin-4-one is sourced from PubChem (CID 126301632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).