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

C30H25F2N5O2 — CID 91313640

IUPAC[1-[(7R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-5-[(3,8-difluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]benzimidazol-2-yl]cyanamide
SMILESN#CNc1nc2cc(C=C3c4ccc(F)cc4COc4cc(F)ccc43)ccc2n1[C@@H]1C[C@@H]2COCCN2C1
InChIInChI=1S/C30H25F2N5O2/c31-20-2-4-24-19(11-20)15-39-29-12-21(32)3-5-25(29)26(24)9-18-1-6-28-27(10-18)35-30(34-17-33)37(28)22-13-23-16-38-8-7-36(23)14-22/h1-6,9-12,22-23H,7-8,13-16H2,(H,34,35)/t22-,23-/m1/s1
InChIKeyOODCEXVOHGNLDR-DHIUTWEWSA-N
MW525.56 g/mol
LogP5.33
Rot. Bonds3

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

[1-[(7R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-5-[(3,8-difluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]benzimidazol-2-yl]cyanamide (PubChem CID 91313640) has the molecular formula C30H25F2N5O2 and a molecular weight of 525.56 g/mol. Its IUPAC name is [1-[(7R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-5-[(3,8-difluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]benzimidazol-2-yl]cyanamide.

Molecular Properties

Compound Name[1-[(7R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-5-[(3,8-difluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]benzimidazol-2-yl]cyanamide
PubChem CID91313640
Molecular FormulaC30H25F2N5O2
Molecular Weight525.56 g/mol
Exact Mass525.20
IUPAC Name[1-[(7R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-5-[(3,8-difluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]benzimidazol-2-yl]cyanamide
SMILESN#CNc1nc2cc(C=C3c4ccc(F)cc4COc4cc(F)ccc43)ccc2n1[C@@H]1C[C@@H]2COCCN2C1
InChIInChI=1S/C30H25F2N5O2/c31-20-2-4-24-19(11-20)15-39-29-12-21(32)3-5-25(29)26(24)9-18-1-6-28-27(10-18)35-30(34-17-33)37(28)22-13-23-16-38-8-7-36(23)14-22/h1-6,9-12,22-23H,7-8,13-16H2,(H,34,35)/t22-,23-/m1/s1
InChIKeyOODCEXVOHGNLDR-DHIUTWEWSA-N
XLogP5.33
TPSA75.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.56
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze [1-[(7R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-5-[(3,8-difluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]benzimidazol-2-yl]cyanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-[(7R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-5-[(3,8-difluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]benzimidazol-2-yl]cyanamide?
The IUPAC name of [1-[(7R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-5-[(3,8-difluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]benzimidazol-2-yl]cyanamide (CID 91313640) is [1-[(7R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-5-[(3,8-difluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]benzimidazol-2-yl]cyanamide.
What is the SMILES notation for [1-[(7R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-5-[(3,8-difluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]benzimidazol-2-yl]cyanamide?
The canonical SMILES for [1-[(7R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-5-[(3,8-difluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]benzimidazol-2-yl]cyanamide is N#CNc1nc2cc(C=C3c4ccc(F)cc4COc4cc(F)ccc43)ccc2n1[C@@H]1C[C@@H]2COCCN2C1.
What is the InChIKey of [1-[(7R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-5-[(3,8-difluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]benzimidazol-2-yl]cyanamide?
The InChIKey is OODCEXVOHGNLDR-DHIUTWEWSA-N. The full InChI is InChI=1S/C30H25F2N5O2/c31-20-2-4-24-19(11-20)15-39-29-12-21(32)3-5-25(29)26(24)9-18-1-6-28-27(10-18)35-30(34-17-33)37(28)22-13-23-16-38-8-7-36(23)14-22/h1-6,9-12,22-23H,7-8,13-16H2,(H,34,35)/t22-,23-/m1/s1.
What are the key properties of [1-[(7R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-5-[(3,8-difluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]benzimidazol-2-yl]cyanamide?
[1-[(7R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-5-[(3,8-difluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]benzimidazol-2-yl]cyanamide has a molecular weight of 525.56 g/mol, XLogP of 5.33, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(7R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-5-[(3,8-difluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]benzimidazol-2-yl]cyanamide is sourced from PubChem (CID 91313640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).