(NZ)-N-[2-[8-[(4-methyl-2-propylbenzimidazol-1-yl)methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]ethylidene]hydroxylamine

C28H27N3O2 — CID 86656743

About (NZ)-N-[2-[8-[(4-methyl-2-propylbenzimidazol-1-yl)methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]ethylidene]hydroxylamine

(NZ)-N-[2-[8-[(4-methyl-2-propylbenzimidazol-1-yl)methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]ethylidene]hydroxylamine (PubChem CID 86656743) has the molecular formula C28H27N3O2 and a molecular weight of 437.54 g/mol. Its IUPAC name is (NZ)-N-[2-[8-[(4-methyl-2-propylbenzimidazol-1-yl)methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]ethylidene]hydroxylamine.

Molecular Properties

• Compound Name: (NZ)-N-[2-[8-[(4-methyl-2-propylbenzimidazol-1-yl)methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]ethylidene]hydroxylamine
• PubChem CID: 86656743
• Molecular Formula: C28H27N3O2
• Molecular Weight: 437.54 g/mol
• Exact Mass: 437.21
• IUPAC Name: (NZ)-N-[2-[8-[(4-methyl-2-propylbenzimidazol-1-yl)methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]ethylidene]hydroxylamine
• SMILES: CCCc1nc2c(C)cccc2n1Cc1ccc2c(c1)COc1ccccc1C2=C/C=N\O
• InChI: InChI=1S/C28H27N3O2/c1-3-7-27-30-28-19(2)8-6-10-25(28)31(27)17-20-12-13-22-21(16-20)18-33-26-11-5-4-9-24(26)23(22)14-15-29-32/h4-6,8-16,32H,3,7,17-18H2,1-2H3/b23-14?,29-15-
• InChIKey: ZZJCOHKQIJPFKI-GCHPUQIDSA-N
• XLogP: 6.13
• TPSA: 59.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	437.54
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (NZ)-N-[2-[8-[(4-methyl-2-propylbenzimidazol-1-yl)methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]ethylidene]hydroxylamine?

The IUPAC name of (NZ)-N-[2-[8-[(4-methyl-2-propylbenzimidazol-1-yl)methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]ethylidene]hydroxylamine (CID 86656743) is (NZ)-N-[2-[8-[(4-methyl-2-propylbenzimidazol-1-yl)methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]ethylidene]hydroxylamine.

What is the SMILES notation for (NZ)-N-[2-[8-[(4-methyl-2-propylbenzimidazol-1-yl)methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]ethylidene]hydroxylamine?

The canonical SMILES for (NZ)-N-[2-[8-[(4-methyl-2-propylbenzimidazol-1-yl)methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]ethylidene]hydroxylamine is CCCc1nc2c(C)cccc2n1Cc1ccc2c(c1)COc1ccccc1C2=C/C=N\O.

What is the InChIKey of (NZ)-N-[2-[8-[(4-methyl-2-propylbenzimidazol-1-yl)methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]ethylidene]hydroxylamine?

The InChIKey is ZZJCOHKQIJPFKI-GCHPUQIDSA-N. The full InChI is InChI=1S/C28H27N3O2/c1-3-7-27-30-28-19(2)8-6-10-25(28)31(27)17-20-12-13-22-21(16-20)18-33-26-11-5-4-9-24(26)23(22)14-15-29-32/h4-6,8-16,32H,3,7,17-18H2,1-2H3/b23-14?,29-15-.

What are the key properties of (NZ)-N-[2-[8-[(4-methyl-2-propylbenzimidazol-1-yl)methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]ethylidene]hydroxylamine?

(NZ)-N-[2-[8-[(4-methyl-2-propylbenzimidazol-1-yl)methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]ethylidene]hydroxylamine has a molecular weight of 437.54 g/mol, XLogP of 6.13, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (NZ)-N-[2-[8-[(4-methyl-2-propylbenzimidazol-1-yl)methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]ethylidene]hydroxylamine is sourced from PubChem (CID 86656743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).