21-oxa-1-azabicyclo[21.4.0]heptacosa-2,4,6,8,10,12,14,16,18,22,24,26-dodecaene

C25H25NO — CID 91149823

IUPAC21-oxa-1-azabicyclo[21.4.0]heptacosa-2,4,6,8,10,12,14,16,18,22,24,26-dodecaene
SMILESC1=CC=CC=CC=CC=CN2C=CC=CC2=COCC=CC=CC=CC=C1
InChIInChI=1S/C25H25NO/c1-2-4-6-8-10-12-14-17-21-26-22-18-16-20-25(26)24-27-23-19-15-13-11-9-7-5-3-1/h1-22,24H,23H2
InChIKeyVPEPCMXNFVXMCN-UHFFFAOYSA-N
MW355.48 g/mol
LogP6.21
Rot. Bonds

About 21-oxa-1-azabicyclo[21.4.0]heptacosa-2,4,6,8,10,12,14,16,18,22,24,26-dodecaene

21-oxa-1-azabicyclo[21.4.0]heptacosa-2,4,6,8,10,12,14,16,18,22,24,26-dodecaene (PubChem CID 91149823) has the molecular formula C25H25NO and a molecular weight of 355.48 g/mol. Its IUPAC name is 21-oxa-1-azabicyclo[21.4.0]heptacosa-2,4,6,8,10,12,14,16,18,22,24,26-dodecaene.

Molecular Properties

Compound Name21-oxa-1-azabicyclo[21.4.0]heptacosa-2,4,6,8,10,12,14,16,18,22,24,26-dodecaene
PubChem CID91149823
Molecular FormulaC25H25NO
Molecular Weight355.48 g/mol
Exact Mass355.19
IUPAC Name21-oxa-1-azabicyclo[21.4.0]heptacosa-2,4,6,8,10,12,14,16,18,22,24,26-dodecaene
SMILESC1=CC=CC=CC=CC=CN2C=CC=CC2=COCC=CC=CC=CC=C1
InChIInChI=1S/C25H25NO/c1-2-4-6-8-10-12-14-17-21-26-22-18-16-20-25(26)24-27-23-19-15-13-11-9-7-5-3-1/h1-22,24H,23H2
InChIKeyVPEPCMXNFVXMCN-UHFFFAOYSA-N
XLogP6.21
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.48
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 21-oxa-1-azabicyclo[21.4.0]heptacosa-2,4,6,8,10,12,14,16,18,22,24,26-dodecaene?
The IUPAC name of 21-oxa-1-azabicyclo[21.4.0]heptacosa-2,4,6,8,10,12,14,16,18,22,24,26-dodecaene (CID 91149823) is 21-oxa-1-azabicyclo[21.4.0]heptacosa-2,4,6,8,10,12,14,16,18,22,24,26-dodecaene.
What is the SMILES notation for 21-oxa-1-azabicyclo[21.4.0]heptacosa-2,4,6,8,10,12,14,16,18,22,24,26-dodecaene?
The canonical SMILES for 21-oxa-1-azabicyclo[21.4.0]heptacosa-2,4,6,8,10,12,14,16,18,22,24,26-dodecaene is C1=CC=CC=CC=CC=CN2C=CC=CC2=COCC=CC=CC=CC=C1.
What is the InChIKey of 21-oxa-1-azabicyclo[21.4.0]heptacosa-2,4,6,8,10,12,14,16,18,22,24,26-dodecaene?
The InChIKey is VPEPCMXNFVXMCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25NO/c1-2-4-6-8-10-12-14-17-21-26-22-18-16-20-25(26)24-27-23-19-15-13-11-9-7-5-3-1/h1-22,24H,23H2.
What are the key properties of 21-oxa-1-azabicyclo[21.4.0]heptacosa-2,4,6,8,10,12,14,16,18,22,24,26-dodecaene?
21-oxa-1-azabicyclo[21.4.0]heptacosa-2,4,6,8,10,12,14,16,18,22,24,26-dodecaene has a molecular weight of 355.48 g/mol, XLogP of 6.21, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 21-oxa-1-azabicyclo[21.4.0]heptacosa-2,4,6,8,10,12,14,16,18,22,24,26-dodecaene is sourced from PubChem (CID 91149823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).