1-[(1S,9S)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]-3-(1,2,4-triazol-1-yl)propan-1-one

C13H17N7O2 — CID 118765407

IUPAC1-[(1S,9S)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
SMILESO=C(CCn1cncn1)N1CC[C@@H]2OCc3cnnn3[C@H]2C1
InChIInChI=1S/C13H17N7O2/c21-13(2-4-19-9-14-8-16-19)18-3-1-12-11(6-18)20-10(7-22-12)5-15-17-20/h5,8-9,11-12H,1-4,6-7H2/t11-,12-/m0/s1
InChIKeyFEPYJGXFGONDNQ-RYUDHWBXSA-N
MW303.33 g/mol
LogP-0.37
Rot. Bonds3

About 1-[(1S,9S)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]-3-(1,2,4-triazol-1-yl)propan-1-one

1-[(1S,9S)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]-3-(1,2,4-triazol-1-yl)propan-1-one (PubChem CID 118765407) has the molecular formula C13H17N7O2 and a molecular weight of 303.33 g/mol. Its IUPAC name is 1-[(1S,9S)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]-3-(1,2,4-triazol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-[(1S,9S)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
PubChem CID118765407
Molecular FormulaC13H17N7O2
Molecular Weight303.33 g/mol
Exact Mass303.14
IUPAC Name1-[(1S,9S)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
SMILESO=C(CCn1cncn1)N1CC[C@@H]2OCc3cnnn3[C@H]2C1
InChIInChI=1S/C13H17N7O2/c21-13(2-4-19-9-14-8-16-19)18-3-1-12-11(6-18)20-10(7-22-12)5-15-17-20/h5,8-9,11-12H,1-4,6-7H2/t11-,12-/m0/s1
InChIKeyFEPYJGXFGONDNQ-RYUDHWBXSA-N
XLogP-0.37
TPSA90.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.33
LogP ≤ 5-0.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-[(1S,9S)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]-3-(1,2,4-triazol-1-yl)propan-1-one with MolForge

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Related Compounds

1-[(1S,9S)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]-4-pyrazol-1-ylbutan-1-one
CID 118783903
3-(4-fluorophenyl)-1-[(1S,9R)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]propan-1-one
CID 118795718
1-[(1S,9S)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]-4-(1H-pyrazol-4-yl)butan-1-one
CID 118784290
3-(2-fluorophenyl)-1-[(1S,9R)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]propan-1-one
CID 118766222
1-[(2R,6R)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-dien-4-yl]butan-1-one
CID 67404033
3-(4-methyl-1,3-thiazol-5-yl)-1-[(1S,9R)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]propan-1-one
CID 118765558
1,1-dimethyl-3-[2-[(1S,9R)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]-2-oxoethyl]urea
CID 118766130
3-methyl-5-[2-[(1S,9R)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]-2-oxoethyl]-1H-pyrimidine-2,4-dione
CID 118790380
1-(3-hydroxypyrrolidin-1-yl)-3-(1,2,4-triazol-1-yl)propan-1-one
CID 62916903
1-[(1S,9S)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]-3-(5-thiophen-2-ylfuran-2-yl)propan-1-one
CID 118794992
2-(5-acetylthiophen-3-yl)-1-[(1S,9R)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]ethanone
CID 118793205
2-(4-chloro-3-methylpyrazol-1-yl)-1-[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]ethanone
CID 118786640

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,9S)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]-3-(1,2,4-triazol-1-yl)propan-1-one?
The IUPAC name of 1-[(1S,9S)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]-3-(1,2,4-triazol-1-yl)propan-1-one (CID 118765407) is 1-[(1S,9S)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]-3-(1,2,4-triazol-1-yl)propan-1-one.
What is the SMILES notation for 1-[(1S,9S)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]-3-(1,2,4-triazol-1-yl)propan-1-one?
The canonical SMILES for 1-[(1S,9S)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]-3-(1,2,4-triazol-1-yl)propan-1-one is O=C(CCn1cncn1)N1CC[C@@H]2OCc3cnnn3[C@H]2C1.
What is the InChIKey of 1-[(1S,9S)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]-3-(1,2,4-triazol-1-yl)propan-1-one?
The InChIKey is FEPYJGXFGONDNQ-RYUDHWBXSA-N. The full InChI is InChI=1S/C13H17N7O2/c21-13(2-4-19-9-14-8-16-19)18-3-1-12-11(6-18)20-10(7-22-12)5-15-17-20/h5,8-9,11-12H,1-4,6-7H2/t11-,12-/m0/s1.
What are the key properties of 1-[(1S,9S)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]-3-(1,2,4-triazol-1-yl)propan-1-one?
1-[(1S,9S)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]-3-(1,2,4-triazol-1-yl)propan-1-one has a molecular weight of 303.33 g/mol, XLogP of -0.37, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,9S)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]-3-(1,2,4-triazol-1-yl)propan-1-one is sourced from PubChem (CID 118765407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).