2-oxa-3,4,5,6,7-pentazabicyclo[21.4.0]heptacosa-1(27),5,7,9,11,13,15,17,19,21,23,25-dodecaene-4-carbonitrile

C22H20N6O — CID 66687390

IUPAC2-oxa-3,4,5,6,7-pentazabicyclo[21.4.0]heptacosa-1(27),5,7,9,11,13,15,17,19,21,23,25-dodecaene-4-carbonitrile
SMILESN#Cn1nnncccccccccccccccc2ccccc2o[nH]1
InChIInChI=1S/C22H20N6O/c23-20-28-26-25-24-19-15-11-9-7-5-3-1-2-4-6-8-10-12-16-21-17-13-14-18-22(21)29-27-28/h1-19,27H/b2-1+,5-3-,6-4-,9-7-,10-8-,15-11+,16-12-,24-19-,26-25+
InChIKeyBRKLRTNNAZEGTC-NBMAPHKVSA-N
MW384.44 g/mol
LogP4.70
Rot. Bonds

About 2-oxa-3,4,5,6,7-pentazabicyclo[21.4.0]heptacosa-1(27),5,7,9,11,13,15,17,19,21,23,25-dodecaene-4-carbonitrile

2-oxa-3,4,5,6,7-pentazabicyclo[21.4.0]heptacosa-1(27),5,7,9,11,13,15,17,19,21,23,25-dodecaene-4-carbonitrile (PubChem CID 66687390) has the molecular formula C22H20N6O and a molecular weight of 384.44 g/mol. Its IUPAC name is 2-oxa-3,4,5,6,7-pentazabicyclo[21.4.0]heptacosa-1(27),5,7,9,11,13,15,17,19,21,23,25-dodecaene-4-carbonitrile.

Molecular Properties

Compound Name2-oxa-3,4,5,6,7-pentazabicyclo[21.4.0]heptacosa-1(27),5,7,9,11,13,15,17,19,21,23,25-dodecaene-4-carbonitrile
PubChem CID66687390
Molecular FormulaC22H20N6O
Molecular Weight384.44 g/mol
Exact Mass384.17
IUPAC Name2-oxa-3,4,5,6,7-pentazabicyclo[21.4.0]heptacosa-1(27),5,7,9,11,13,15,17,19,21,23,25-dodecaene-4-carbonitrile
SMILESN#Cn1nnncccccccccccccccc2ccccc2o[nH]1
InChIInChI=1S/C22H20N6O/c23-20-28-26-25-24-19-15-11-9-7-5-3-1-2-4-6-8-10-12-16-21-17-13-14-18-22(21)29-27-28/h1-19,27H/b2-1+,5-3-,6-4-,9-7-,10-8-,15-11+,16-12-,24-19-,26-25+
InChIKeyBRKLRTNNAZEGTC-NBMAPHKVSA-N
XLogP4.70
TPSA96.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-oxa-3,4,5,6,7-pentazabicyclo[21.4.0]heptacosa-1(27),5,7,9,11,13,15,17,19,21,23,25-dodecaene-4-carbonitrile with MolForge

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Related Compounds

Benzoxadiazocine
CID 22356007
Benzoxazonine
CID 70629016
Benzoxadiazacyclotetracosine-26-carboxylic acid
CID 129705185
Benzoxadiazonine
CID 129764090
2-Oxa-3,4,5,6,7-pentazabicyclo[20.4.0]hexacosa-1(26),6,8,10,12,14,16,18,20,22,24-undecaene-4-carbonitrile
CID 66686850
2-Oxa-3,4,5-triazabicyclo[18.4.0]tetracosa-1(24),4,6,8,10,12,14,16,18,20,22-undecaene-8-carboxylic acid
CID 66750541
2-Oxa-3,4,5-triazabicyclo[18.4.0]tetracosa-1(24),4,6,8,10,12,14,16,18,20,22-undecaene-8-carboxamide
CID 66750666
2-Oxa-3,4,5-triazabicyclo[19.4.0]pentacosa-1(25),3,5,7,9,11,13,15,17,19,21,23-dodecaene-8-carboxamide
CID 68801038
2-Oxa-3,4,5-triazabicyclo[14.4.0]icosa-1(20),4,6,8,10,12,14,16,18-nonaene
CID 68842660
2-Oxa-3,4,5,6-tetrazabicyclo[18.4.0]tetracosa-1(24),4,6,8,10,12,14,16,18,20,22-undecaene-8-carboxamide
CID 69109582
2,3-Dioxa-4,5,6,7-tetrazabicyclo[21.4.0]heptacosa-1(27),5,7,9,11,13,15,17,19,21,23,25-dodecaene
CID 87107413
2,3-Dioxa-4,5,6,7-tetrazabicyclo[22.4.0]octacosa-1(28),4,6,8,10,12,14,16,18,20,22,24,26-tridecaene
CID 87107451

Frequently Asked Questions

What is the IUPAC name of 2-oxa-3,4,5,6,7-pentazabicyclo[21.4.0]heptacosa-1(27),5,7,9,11,13,15,17,19,21,23,25-dodecaene-4-carbonitrile?
The IUPAC name of 2-oxa-3,4,5,6,7-pentazabicyclo[21.4.0]heptacosa-1(27),5,7,9,11,13,15,17,19,21,23,25-dodecaene-4-carbonitrile (CID 66687390) is 2-oxa-3,4,5,6,7-pentazabicyclo[21.4.0]heptacosa-1(27),5,7,9,11,13,15,17,19,21,23,25-dodecaene-4-carbonitrile.
What is the SMILES notation for 2-oxa-3,4,5,6,7-pentazabicyclo[21.4.0]heptacosa-1(27),5,7,9,11,13,15,17,19,21,23,25-dodecaene-4-carbonitrile?
The canonical SMILES for 2-oxa-3,4,5,6,7-pentazabicyclo[21.4.0]heptacosa-1(27),5,7,9,11,13,15,17,19,21,23,25-dodecaene-4-carbonitrile is N#Cn1nnncccccccccccccccc2ccccc2o[nH]1.
What is the InChIKey of 2-oxa-3,4,5,6,7-pentazabicyclo[21.4.0]heptacosa-1(27),5,7,9,11,13,15,17,19,21,23,25-dodecaene-4-carbonitrile?
The InChIKey is BRKLRTNNAZEGTC-NBMAPHKVSA-N. The full InChI is InChI=1S/C22H20N6O/c23-20-28-26-25-24-19-15-11-9-7-5-3-1-2-4-6-8-10-12-16-21-17-13-14-18-22(21)29-27-28/h1-19,27H/b2-1+,5-3-,6-4-,9-7-,10-8-,15-11+,16-12-,24-19-,26-25+.
What are the key properties of 2-oxa-3,4,5,6,7-pentazabicyclo[21.4.0]heptacosa-1(27),5,7,9,11,13,15,17,19,21,23,25-dodecaene-4-carbonitrile?
2-oxa-3,4,5,6,7-pentazabicyclo[21.4.0]heptacosa-1(27),5,7,9,11,13,15,17,19,21,23,25-dodecaene-4-carbonitrile has a molecular weight of 384.44 g/mol, XLogP of 4.70, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxa-3,4,5,6,7-pentazabicyclo[21.4.0]heptacosa-1(27),5,7,9,11,13,15,17,19,21,23,25-dodecaene-4-carbonitrile is sourced from PubChem (CID 66687390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).