6-[(2R)-1-(tetrazol-2-yl)propan-2-yl]-13-oxa-4,5,6,11,16-pentazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),2,4,8,11-pentaene-7,17-dione

C15H13N9O3 — CID 24960714

IUPAC6-[(2R)-1-(tetrazol-2-yl)propan-2-yl]-13-oxa-4,5,6,11,16-pentazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),2,4,8,11-pentaene-7,17-dione
SMILESC[C@H](Cn1ncnn1)n1nnc2cc3c(=O)n4c(nc3cc2c1=O)OCC4
InChIInChI=1S/C15H13N9O3/c1-8(6-23-17-7-16-20-23)24-14(26)10-4-11-9(5-12(10)19-21-24)13(25)22-2-3-27-15(22)18-11/h4-5,7-8H,2-3,6H2,1H3/t8-/m1/s1
InChIKeyWZGRQWFDVPJLFU-MRVPVSSYSA-N
MW367.33 g/mol
LogP-0.86
Rot. Bonds3

About 6-[(2R)-1-(tetrazol-2-yl)propan-2-yl]-13-oxa-4,5,6,11,16-pentazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),2,4,8,11-pentaene-7,17-dione

6-[(2R)-1-(tetrazol-2-yl)propan-2-yl]-13-oxa-4,5,6,11,16-pentazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),2,4,8,11-pentaene-7,17-dione (PubChem CID 24960714) has the molecular formula C15H13N9O3 and a molecular weight of 367.33 g/mol. Its IUPAC name is 6-[(2R)-1-(tetrazol-2-yl)propan-2-yl]-13-oxa-4,5,6,11,16-pentazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),2,4,8,11-pentaene-7,17-dione.

Molecular Properties

Compound Name6-[(2R)-1-(tetrazol-2-yl)propan-2-yl]-13-oxa-4,5,6,11,16-pentazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),2,4,8,11-pentaene-7,17-dione
PubChem CID24960714
Molecular FormulaC15H13N9O3
Molecular Weight367.33 g/mol
Exact Mass367.11
IUPAC Name6-[(2R)-1-(tetrazol-2-yl)propan-2-yl]-13-oxa-4,5,6,11,16-pentazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),2,4,8,11-pentaene-7,17-dione
SMILESC[C@H](Cn1ncnn1)n1nnc2cc3c(=O)n4c(nc3cc2c1=O)OCC4
InChIInChI=1S/C15H13N9O3/c1-8(6-23-17-7-16-20-23)24-14(26)10-4-11-9(5-12(10)19-21-24)13(25)22-2-3-27-15(22)18-11/h4-5,7-8H,2-3,6H2,1H3/t8-/m1/s1
InChIKeyWZGRQWFDVPJLFU-MRVPVSSYSA-N
XLogP-0.86
TPSA135.50 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.33
LogP ≤ 5-0.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

8-[(2R)-1-(tetrazol-2-yl)propan-2-yl]-3-[(2R)-1-(triazol-2-yl)butan-2-yl]triazino[4,5-g][1,2,3]benzotriazine-4,9-dione
CID 59543877
3-[(2R)-1-(5-methyltetrazol-2-yl)propan-2-yl]-8-[(2R)-1-(tetrazol-2-yl)propan-2-yl]pyrimido[4,5-g][1,2,3]benzotriazine-4,9-dione
CID 25234353
8-[(2R)-1-(5-methyltetrazol-1-yl)butan-2-yl]-3-[(2R)-1-(tetrazol-2-yl)propan-2-yl]pyrimido[4,5-g][1,2,3]benzotriazine-4,9-dione
CID 59543891
8-cyclopropyl-3-[1-(tetrazol-2-yl)but-3-yn-2-yl]triazino[4,5-g][1,2,3]benzotriazine-4,9-dione
CID 25234825
7-methyl-2,3-dihydro-[1,3]oxazolo[2,3-b]quinazolin-5-one
CID 118482542
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CID 25234678
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CID 25234041
8-but-3-ynyl-3-[(2R)-1-(tetrazol-1-yl)propan-2-yl]triazino[4,5-g][1,2,3]benzotriazine-4,9-dione
CID 87474013
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CID 90249541
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CID 14448850
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CID 59543940

Frequently Asked Questions

What is the IUPAC name of 6-[(2R)-1-(tetrazol-2-yl)propan-2-yl]-13-oxa-4,5,6,11,16-pentazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),2,4,8,11-pentaene-7,17-dione?
The IUPAC name of 6-[(2R)-1-(tetrazol-2-yl)propan-2-yl]-13-oxa-4,5,6,11,16-pentazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),2,4,8,11-pentaene-7,17-dione (CID 24960714) is 6-[(2R)-1-(tetrazol-2-yl)propan-2-yl]-13-oxa-4,5,6,11,16-pentazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),2,4,8,11-pentaene-7,17-dione.
What is the SMILES notation for 6-[(2R)-1-(tetrazol-2-yl)propan-2-yl]-13-oxa-4,5,6,11,16-pentazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),2,4,8,11-pentaene-7,17-dione?
The canonical SMILES for 6-[(2R)-1-(tetrazol-2-yl)propan-2-yl]-13-oxa-4,5,6,11,16-pentazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),2,4,8,11-pentaene-7,17-dione is C[C@H](Cn1ncnn1)n1nnc2cc3c(=O)n4c(nc3cc2c1=O)OCC4.
What is the InChIKey of 6-[(2R)-1-(tetrazol-2-yl)propan-2-yl]-13-oxa-4,5,6,11,16-pentazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),2,4,8,11-pentaene-7,17-dione?
The InChIKey is WZGRQWFDVPJLFU-MRVPVSSYSA-N. The full InChI is InChI=1S/C15H13N9O3/c1-8(6-23-17-7-16-20-23)24-14(26)10-4-11-9(5-12(10)19-21-24)13(25)22-2-3-27-15(22)18-11/h4-5,7-8H,2-3,6H2,1H3/t8-/m1/s1.
What are the key properties of 6-[(2R)-1-(tetrazol-2-yl)propan-2-yl]-13-oxa-4,5,6,11,16-pentazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),2,4,8,11-pentaene-7,17-dione?
6-[(2R)-1-(tetrazol-2-yl)propan-2-yl]-13-oxa-4,5,6,11,16-pentazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),2,4,8,11-pentaene-7,17-dione has a molecular weight of 367.33 g/mol, XLogP of -0.86, 3 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2R)-1-(tetrazol-2-yl)propan-2-yl]-13-oxa-4,5,6,11,16-pentazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),2,4,8,11-pentaene-7,17-dione is sourced from PubChem (CID 24960714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).