15,20-dioxo-2-oxa-9,11,16,19-tetrazapentacyclo[19.6.2.13,7.09,13.025,29]triaconta-1(28),3,5,7(30),10,12,21,23,25(29),26-decaene-4-carbonitrile

C26H21N5O3 — CID 18475867

IUPAC15,20-dioxo-2-oxa-9,11,16,19-tetrazapentacyclo[19.6.2.13,7.09,13.025,29]triaconta-1(28),3,5,7(30),10,12,21,23,25(29),26-decaene-4-carbonitrile
SMILESN#Cc1ccc2cc1Oc1ccc3cccc(c3c1)C(=O)NCCNC(=O)Cc1cncn1C2
InChIInChI=1S/C26H21N5O3/c27-13-19-5-4-17-10-24(19)34-21-7-6-18-2-1-3-22(23(18)12-21)26(33)30-9-8-29-25(32)11-20-14-28-16-31(20)15-17/h1-7,10,12,14,16H,8-9,11,15H2,(H,29,32)(H,30,33)
InChIKeyXOFBXIHLMNJMOE-UHFFFAOYSA-N
MW451.49 g/mol
LogP3.15
Rot. Bonds

About 15,20-dioxo-2-oxa-9,11,16,19-tetrazapentacyclo[19.6.2.13,7.09,13.025,29]triaconta-1(28),3,5,7(30),10,12,21,23,25(29),26-decaene-4-carbonitrile

15,20-dioxo-2-oxa-9,11,16,19-tetrazapentacyclo[19.6.2.13,7.09,13.025,29]triaconta-1(28),3,5,7(30),10,12,21,23,25(29),26-decaene-4-carbonitrile (PubChem CID 18475867) has the molecular formula C26H21N5O3 and a molecular weight of 451.49 g/mol. Its IUPAC name is 15,20-dioxo-2-oxa-9,11,16,19-tetrazapentacyclo[19.6.2.13,7.09,13.025,29]triaconta-1(28),3,5,7(30),10,12,21,23,25(29),26-decaene-4-carbonitrile.

Molecular Properties

Compound Name15,20-dioxo-2-oxa-9,11,16,19-tetrazapentacyclo[19.6.2.13,7.09,13.025,29]triaconta-1(28),3,5,7(30),10,12,21,23,25(29),26-decaene-4-carbonitrile
PubChem CID18475867
Molecular FormulaC26H21N5O3
Molecular Weight451.49 g/mol
Exact Mass451.16
IUPAC Name15,20-dioxo-2-oxa-9,11,16,19-tetrazapentacyclo[19.6.2.13,7.09,13.025,29]triaconta-1(28),3,5,7(30),10,12,21,23,25(29),26-decaene-4-carbonitrile
SMILESN#Cc1ccc2cc1Oc1ccc3cccc(c3c1)C(=O)NCCNC(=O)Cc1cncn1C2
InChIInChI=1S/C26H21N5O3/c27-13-19-5-4-17-10-24(19)34-21-7-6-18-2-1-3-22(23(18)12-21)26(33)30-9-8-29-25(32)11-20-14-28-16-31(20)15-17/h1-7,10,12,14,16H,8-9,11,15H2,(H,29,32)(H,30,33)
InChIKeyXOFBXIHLMNJMOE-UHFFFAOYSA-N
XLogP3.15
TPSA109.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.49
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 15,20-dioxo-2-oxa-9,11,16,19-tetrazapentacyclo[19.6.2.13,7.09,13.025,29]triaconta-1(28),3,5,7(30),10,12,21,23,25(29),26-decaene-4-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 15,20-dioxo-2-oxa-9,11,16,19-tetrazapentacyclo[19.6.2.13,7.09,13.025,29]triaconta-1(28),3,5,7(30),10,12,21,23,25(29),26-decaene-4-carbonitrile?
The IUPAC name of 15,20-dioxo-2-oxa-9,11,16,19-tetrazapentacyclo[19.6.2.13,7.09,13.025,29]triaconta-1(28),3,5,7(30),10,12,21,23,25(29),26-decaene-4-carbonitrile (CID 18475867) is 15,20-dioxo-2-oxa-9,11,16,19-tetrazapentacyclo[19.6.2.13,7.09,13.025,29]triaconta-1(28),3,5,7(30),10,12,21,23,25(29),26-decaene-4-carbonitrile.
What is the SMILES notation for 15,20-dioxo-2-oxa-9,11,16,19-tetrazapentacyclo[19.6.2.13,7.09,13.025,29]triaconta-1(28),3,5,7(30),10,12,21,23,25(29),26-decaene-4-carbonitrile?
The canonical SMILES for 15,20-dioxo-2-oxa-9,11,16,19-tetrazapentacyclo[19.6.2.13,7.09,13.025,29]triaconta-1(28),3,5,7(30),10,12,21,23,25(29),26-decaene-4-carbonitrile is N#Cc1ccc2cc1Oc1ccc3cccc(c3c1)C(=O)NCCNC(=O)Cc1cncn1C2.
What is the InChIKey of 15,20-dioxo-2-oxa-9,11,16,19-tetrazapentacyclo[19.6.2.13,7.09,13.025,29]triaconta-1(28),3,5,7(30),10,12,21,23,25(29),26-decaene-4-carbonitrile?
The InChIKey is XOFBXIHLMNJMOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N5O3/c27-13-19-5-4-17-10-24(19)34-21-7-6-18-2-1-3-22(23(18)12-21)26(33)30-9-8-29-25(32)11-20-14-28-16-31(20)15-17/h1-7,10,12,14,16H,8-9,11,15H2,(H,29,32)(H,30,33).
What are the key properties of 15,20-dioxo-2-oxa-9,11,16,19-tetrazapentacyclo[19.6.2.13,7.09,13.025,29]triaconta-1(28),3,5,7(30),10,12,21,23,25(29),26-decaene-4-carbonitrile?
15,20-dioxo-2-oxa-9,11,16,19-tetrazapentacyclo[19.6.2.13,7.09,13.025,29]triaconta-1(28),3,5,7(30),10,12,21,23,25(29),26-decaene-4-carbonitrile has a molecular weight of 451.49 g/mol, XLogP of 3.15, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 15,20-dioxo-2-oxa-9,11,16,19-tetrazapentacyclo[19.6.2.13,7.09,13.025,29]triaconta-1(28),3,5,7(30),10,12,21,23,25(29),26-decaene-4-carbonitrile is sourced from PubChem (CID 18475867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).