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

C29H27FN4O2 — CID 67573797

IUPAC1-[(7S,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-5-[(E)-(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]benzimidazol-2-amine
SMILESNc1nc2cc(/C=C3\c4ccccc4COc4cc(F)ccc43)ccc2n1[C@H]1C[C@H]2COCCN2C1
InChIInChI=1S/C29H27FN4O2/c30-20-6-7-24-25(23-4-2-1-3-19(23)16-36-28(24)13-20)11-18-5-8-27-26(12-18)32-29(31)34(27)21-14-22-17-35-10-9-33(22)15-21/h1-8,11-13,21-22H,9-10,14-17H2,(H2,31,32)/b25-11+/t21-,22-/m0/s1
InChIKeyLGOBLVAYZWZKDT-HJAQZPMZSA-N
MW482.56 g/mol
LogP4.88
Rot. Bonds2

About 1-[(7S,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-5-[(E)-(3-fluoro-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-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]benzimidazol-2-amine (PubChem CID 67573797) has the molecular formula C29H27FN4O2 and a molecular weight of 482.56 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-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]benzimidazol-2-amine.

Molecular Properties

Compound Name1-[(7S,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-5-[(E)-(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]benzimidazol-2-amine
PubChem CID67573797
Molecular FormulaC29H27FN4O2
Molecular Weight482.56 g/mol
Exact Mass482.21
IUPAC Name1-[(7S,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-5-[(E)-(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]benzimidazol-2-amine
SMILESNc1nc2cc(/C=C3\c4ccccc4COc4cc(F)ccc43)ccc2n1[C@H]1C[C@H]2COCCN2C1
InChIInChI=1S/C29H27FN4O2/c30-20-6-7-24-25(23-4-2-1-3-19(23)16-36-28(24)13-20)11-18-5-8-27-26(12-18)32-29(31)34(27)21-14-22-17-35-10-9-33(22)15-21/h1-8,11-13,21-22H,9-10,14-17H2,(H2,31,32)/b25-11+/t21-,22-/m0/s1
InChIKeyLGOBLVAYZWZKDT-HJAQZPMZSA-N
XLogP4.88
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.56
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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-fluoro-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-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]benzimidazol-2-amine (CID 67573797) is 1-[(7S,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-5-[(E)-(3-fluoro-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-fluoro-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-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]benzimidazol-2-amine is Nc1nc2cc(/C=C3\c4ccccc4COc4cc(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-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]benzimidazol-2-amine?
The InChIKey is LGOBLVAYZWZKDT-HJAQZPMZSA-N. The full InChI is InChI=1S/C29H27FN4O2/c30-20-6-7-24-25(23-4-2-1-3-19(23)16-36-28(24)13-20)11-18-5-8-27-26(12-18)32-29(31)34(27)21-14-22-17-35-10-9-33(22)15-21/h1-8,11-13,21-22H,9-10,14-17H2,(H2,31,32)/b25-11+/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-fluoro-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-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]benzimidazol-2-amine has a molecular weight of 482.56 g/mol, XLogP of 4.88, 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-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]benzimidazol-2-amine is sourced from PubChem (CID 67573797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).