1-[(7S,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-5-[(E)-(3,8-difluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]benzimidazol-2-amine

C29H26F2N4O2 — CID 67573019

About 1-[(7S,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-5-[(E)-(3,8-difluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]benzimidazol-2-amine

1-[(7S,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-5-[(E)-(3,8-difluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]benzimidazol-2-amine (PubChem CID 67573019) has the molecular formula C29H26F2N4O2 and a molecular weight of 500.55 g/mol. Its IUPAC name is 1-[(7S,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-5-[(E)-(3,8-difluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]benzimidazol-2-amine.

Molecular Properties

• Compound Name: 1-[(7S,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-5-[(E)-(3,8-difluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]benzimidazol-2-amine
• PubChem CID: 67573019
• Molecular Formula: C29H26F2N4O2
• Molecular Weight: 500.55 g/mol
• Exact Mass: 500.20
• IUPAC Name: 1-[(7S,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-5-[(E)-(3,8-difluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]benzimidazol-2-amine
• SMILES: Nc1nc2cc(/C=C3\c4ccc(F)cc4COc4cc(F)ccc43)ccc2n1[C@H]1C[C@H]2COCCN2C1
• InChI: InChI=1S/C29H26F2N4O2/c30-19-2-4-23-18(11-19)15-37-28-12-20(31)3-5-24(28)25(23)9-17-1-6-27-26(10-17)33-29(32)35(27)21-13-22-16-36-8-7-34(22)14-21/h1-6,9-12,21-22H,7-8,13-16H2,(H2,32,33)/b25-9+/t21-,22-/m0/s1
• InChIKey: RNDLYDMXPKLGLU-XABUERODSA-N
• XLogP: 5.02
• TPSA: 65.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.55
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(7S,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-5-[(E)-(3,8-difluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]benzimidazol-2-amine?

The IUPAC name of 1-[(7S,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-5-[(E)-(3,8-difluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]benzimidazol-2-amine (CID 67573019) is 1-[(7S,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-5-[(E)-(3,8-difluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]benzimidazol-2-amine.

What is the SMILES notation for 1-[(7S,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-5-[(E)-(3,8-difluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]benzimidazol-2-amine?

The canonical SMILES for 1-[(7S,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-5-[(E)-(3,8-difluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]benzimidazol-2-amine is Nc1nc2cc(/C=C3\c4ccc(F)cc4COc4cc(F)ccc43)ccc2n1[C@H]1C[C@H]2COCCN2C1.

What is the InChIKey of 1-[(7S,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-5-[(E)-(3,8-difluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]benzimidazol-2-amine?

The InChIKey is RNDLYDMXPKLGLU-XABUERODSA-N. The full InChI is InChI=1S/C29H26F2N4O2/c30-19-2-4-23-18(11-19)15-37-28-12-20(31)3-5-24(28)25(23)9-17-1-6-27-26(10-17)33-29(32)35(27)21-13-22-16-36-8-7-34(22)14-21/h1-6,9-12,21-22H,7-8,13-16H2,(H2,32,33)/b25-9+/t21-,22-/m0/s1.

What are the key properties of 1-[(7S,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-5-[(E)-(3,8-difluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]benzimidazol-2-amine?

1-[(7S,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-5-[(E)-(3,8-difluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]benzimidazol-2-amine has a molecular weight of 500.55 g/mol, XLogP of 5.02, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(7S,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-5-[(E)-(3,8-difluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]benzimidazol-2-amine is sourced from PubChem (CID 67573019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).