2-[8-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-2-phenyl-3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepin-4-yl]ethyl-methylidene-prop-1-en-2-ylazanium

C31H35N6O2+ — CID 91576614

About 2-[8-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-2-phenyl-3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepin-4-yl]ethyl-methylidene-prop-1-en-2-ylazanium

2-[8-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-2-phenyl-3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepin-4-yl]ethyl-methylidene-prop-1-en-2-ylazanium (PubChem CID 91576614) has the molecular formula C31H35N6O2+ and a molecular weight of 523.66 g/mol. Its IUPAC name is 2-[8-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-2-phenyl-3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepin-4-yl]ethyl-methylidene-prop-1-en-2-ylazanium.

Molecular Properties

• Compound Name: 2-[8-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-2-phenyl-3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepin-4-yl]ethyl-methylidene-prop-1-en-2-ylazanium
• PubChem CID: 91576614
• Molecular Formula: C31H35N6O2+
• Molecular Weight: 523.66 g/mol
• Exact Mass: 523.28
• IUPAC Name: 2-[8-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-2-phenyl-3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepin-4-yl]ethyl-methylidene-prop-1-en-2-ylazanium
• SMILES: C=C(C)[N+](=C)CCN1Cc2ccc(Nc3ccc(-n4cnc(C)c4)c(OC)c3)nc2OC(c2ccccc2)C1
• InChI: InChI=1S/C31H35N6O2/c1-22(2)35(4)15-16-36-19-25-11-14-30(34-31(25)39-29(20-36)24-9-7-6-8-10-24)33-26-12-13-27(28(17-26)38-5)37-18-23(3)32-21-37/h6-14,17-18,21,29H,1,4,15-16,19-20H2,2-3,5H3,(H,33,34)/q+1
• InChIKey: NMRKWFGLHAZQGE-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 67.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.66
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[8-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-2-phenyl-3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepin-4-yl]ethyl-methylidene-prop-1-en-2-ylazanium?

The IUPAC name of 2-[8-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-2-phenyl-3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepin-4-yl]ethyl-methylidene-prop-1-en-2-ylazanium (CID 91576614) is 2-[8-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-2-phenyl-3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepin-4-yl]ethyl-methylidene-prop-1-en-2-ylazanium.

What is the SMILES notation for 2-[8-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-2-phenyl-3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepin-4-yl]ethyl-methylidene-prop-1-en-2-ylazanium?

The canonical SMILES for 2-[8-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-2-phenyl-3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepin-4-yl]ethyl-methylidene-prop-1-en-2-ylazanium is C=C(C)[N+](=C)CCN1Cc2ccc(Nc3ccc(-n4cnc(C)c4)c(OC)c3)nc2OC(c2ccccc2)C1.

What is the InChIKey of 2-[8-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-2-phenyl-3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepin-4-yl]ethyl-methylidene-prop-1-en-2-ylazanium?

The InChIKey is NMRKWFGLHAZQGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N6O2/c1-22(2)35(4)15-16-36-19-25-11-14-30(34-31(25)39-29(20-36)24-9-7-6-8-10-24)33-26-12-13-27(28(17-26)38-5)37-18-23(3)32-21-37/h6-14,17-18,21,29H,1,4,15-16,19-20H2,2-3,5H3,(H,33,34)/q+1.

What are the key properties of 2-[8-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-2-phenyl-3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepin-4-yl]ethyl-methylidene-prop-1-en-2-ylazanium?

2-[8-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-2-phenyl-3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepin-4-yl]ethyl-methylidene-prop-1-en-2-ylazanium has a molecular weight of 523.66 g/mol, XLogP of 5.51, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[8-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-2-phenyl-3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepin-4-yl]ethyl-methylidene-prop-1-en-2-ylazanium is sourced from PubChem (CID 91576614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).