8-oxa-1,15,18,22-tetrazabicyclo[18.3.0]tricosa-2,4,6,9,11,13,15,17,20,22-decaene-6-carbonitrile

C19H17N5O — CID 57239397

IUPAC8-oxa-1,15,18,22-tetrazabicyclo[18.3.0]tricosa-2,4,6,9,11,13,15,17,20,22-decaene-6-carbonitrile
SMILESN#CC1=COC=CC=CC=C/N=C/C=N\Cc2cncn2C=CC=C1
InChIInChI=1S/C19H17N5O/c20-13-18-7-3-5-11-24-17-23-15-19(24)14-22-10-9-21-8-4-1-2-6-12-25-16-18/h1-12,15-17H,14H2/b2-1?,7-3?,8-4?,11-5?,12-6?,18-16?,21-9+,22-10-
InChIKeyJUJKKJQUCBFJRB-KKKZHMTKSA-N
MW331.38 g/mol
LogP3.57
Rot. Bonds

About 8-oxa-1,15,18,22-tetrazabicyclo[18.3.0]tricosa-2,4,6,9,11,13,15,17,20,22-decaene-6-carbonitrile

8-oxa-1,15,18,22-tetrazabicyclo[18.3.0]tricosa-2,4,6,9,11,13,15,17,20,22-decaene-6-carbonitrile (PubChem CID 57239397) has the molecular formula C19H17N5O and a molecular weight of 331.38 g/mol. Its IUPAC name is 8-oxa-1,15,18,22-tetrazabicyclo[18.3.0]tricosa-2,4,6,9,11,13,15,17,20,22-decaene-6-carbonitrile.

Molecular Properties

Compound Name8-oxa-1,15,18,22-tetrazabicyclo[18.3.0]tricosa-2,4,6,9,11,13,15,17,20,22-decaene-6-carbonitrile
PubChem CID57239397
Molecular FormulaC19H17N5O
Molecular Weight331.38 g/mol
Exact Mass331.14
IUPAC Name8-oxa-1,15,18,22-tetrazabicyclo[18.3.0]tricosa-2,4,6,9,11,13,15,17,20,22-decaene-6-carbonitrile
SMILESN#CC1=COC=CC=CC=C/N=C/C=N\Cc2cncn2C=CC=C1
InChIInChI=1S/C19H17N5O/c20-13-18-7-3-5-11-24-17-23-15-19(24)14-22-10-9-21-8-4-1-2-6-12-25-16-18/h1-12,15-17H,14H2/b2-1?,7-3?,8-4?,11-5?,12-6?,18-16?,21-9+,22-10-
InChIKeyJUJKKJQUCBFJRB-KKKZHMTKSA-N
XLogP3.57
TPSA75.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-oxa-1,15,18,22-tetrazabicyclo[18.3.0]tricosa-2,4,6,9,11,13,15,17,20,22-decaene-6-carbonitrile?
The IUPAC name of 8-oxa-1,15,18,22-tetrazabicyclo[18.3.0]tricosa-2,4,6,9,11,13,15,17,20,22-decaene-6-carbonitrile (CID 57239397) is 8-oxa-1,15,18,22-tetrazabicyclo[18.3.0]tricosa-2,4,6,9,11,13,15,17,20,22-decaene-6-carbonitrile.
What is the SMILES notation for 8-oxa-1,15,18,22-tetrazabicyclo[18.3.0]tricosa-2,4,6,9,11,13,15,17,20,22-decaene-6-carbonitrile?
The canonical SMILES for 8-oxa-1,15,18,22-tetrazabicyclo[18.3.0]tricosa-2,4,6,9,11,13,15,17,20,22-decaene-6-carbonitrile is N#CC1=COC=CC=CC=C/N=C/C=N\Cc2cncn2C=CC=C1.
What is the InChIKey of 8-oxa-1,15,18,22-tetrazabicyclo[18.3.0]tricosa-2,4,6,9,11,13,15,17,20,22-decaene-6-carbonitrile?
The InChIKey is JUJKKJQUCBFJRB-KKKZHMTKSA-N. The full InChI is InChI=1S/C19H17N5O/c20-13-18-7-3-5-11-24-17-23-15-19(24)14-22-10-9-21-8-4-1-2-6-12-25-16-18/h1-12,15-17H,14H2/b2-1?,7-3?,8-4?,11-5?,12-6?,18-16?,21-9+,22-10-.
What are the key properties of 8-oxa-1,15,18,22-tetrazabicyclo[18.3.0]tricosa-2,4,6,9,11,13,15,17,20,22-decaene-6-carbonitrile?
8-oxa-1,15,18,22-tetrazabicyclo[18.3.0]tricosa-2,4,6,9,11,13,15,17,20,22-decaene-6-carbonitrile has a molecular weight of 331.38 g/mol, XLogP of 3.57, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-oxa-1,15,18,22-tetrazabicyclo[18.3.0]tricosa-2,4,6,9,11,13,15,17,20,22-decaene-6-carbonitrile is sourced from PubChem (CID 57239397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).