[4-(2-methyltetrazol-5-yl)phenyl]-[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]methanone

C17H18N8O2 — CID 118771875

IUPAC[4-(2-methyltetrazol-5-yl)phenyl]-[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]methanone
SMILESCn1nnc(-c2ccc(C(=O)N3CC[C@H]4[C@H](C3)OCc3cnnn34)cc2)n1
InChIInChI=1S/C17H18N8O2/c1-23-20-16(19-22-23)11-2-4-12(5-3-11)17(26)24-7-6-14-15(9-24)27-10-13-8-18-21-25(13)14/h2-5,8,14-15H,6-7,9-10H2,1H3/t14-,15-/m0/s1
InChIKeyYFRGTSBGZZUTBF-GJZGRUSLSA-N
MW366.39 g/mol
LogP0.45
Rot. Bonds2

About [4-(2-methyltetrazol-5-yl)phenyl]-[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]methanone

[4-(2-methyltetrazol-5-yl)phenyl]-[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]methanone (PubChem CID 118771875) has the molecular formula C17H18N8O2 and a molecular weight of 366.39 g/mol. Its IUPAC name is [4-(2-methyltetrazol-5-yl)phenyl]-[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]methanone.

Molecular Properties

Compound Name[4-(2-methyltetrazol-5-yl)phenyl]-[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]methanone
PubChem CID118771875
Molecular FormulaC17H18N8O2
Molecular Weight366.39 g/mol
Exact Mass366.16
IUPAC Name[4-(2-methyltetrazol-5-yl)phenyl]-[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]methanone
SMILESCn1nnc(-c2ccc(C(=O)N3CC[C@H]4[C@H](C3)OCc3cnnn34)cc2)n1
InChIInChI=1S/C17H18N8O2/c1-23-20-16(19-22-23)11-2-4-12(5-3-11)17(26)24-7-6-14-15(9-24)27-10-13-8-18-21-25(13)14/h2-5,8,14-15H,6-7,9-10H2,1H3/t14-,15-/m0/s1
InChIKeyYFRGTSBGZZUTBF-GJZGRUSLSA-N
XLogP0.45
TPSA103.85 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.39
LogP ≤ 50.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze [4-(2-methyltetrazol-5-yl)phenyl]-[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]methanone with MolForge

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Related Compounds

(2-methylsulfanylpyrimidin-5-yl)-[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]methanone
CID 118771922
4-[(1S,9S)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene-12-carbonyl]benzonitrile
CID 118771118
[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 118772108
(5-chloro-2-methylphenyl)-[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]methanone
CID 118795051
(2,6-difluoro-4-methoxyphenyl)-[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]methanone
CID 118784694
(3-methyl-1-propylpyrazol-4-yl)-[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]methanone
CID 118761835
2-(1,3-dihydroisoindol-2-yl)-1-[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]ethanone
CID 118778562
(1S,9S)-N-cyclohexyl-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene-11-carboxamide
CID 118794652
(2-chlorophenyl)-[(1S,9R)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]methanone
CID 118762515
6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl-[(1S,9S)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]methanone
CID 118772817
5,5-dimethyl-3-[2-[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]-2-oxoethyl]imidazolidine-2,4-dione
CID 118776574
2-(4-fluorophenoxy)-1-[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]ethanone
CID 118784387

Frequently Asked Questions

What is the IUPAC name of [4-(2-methyltetrazol-5-yl)phenyl]-[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]methanone?
The IUPAC name of [4-(2-methyltetrazol-5-yl)phenyl]-[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]methanone (CID 118771875) is [4-(2-methyltetrazol-5-yl)phenyl]-[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]methanone.
What is the SMILES notation for [4-(2-methyltetrazol-5-yl)phenyl]-[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]methanone?
The canonical SMILES for [4-(2-methyltetrazol-5-yl)phenyl]-[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]methanone is Cn1nnc(-c2ccc(C(=O)N3CC[C@H]4[C@H](C3)OCc3cnnn34)cc2)n1.
What is the InChIKey of [4-(2-methyltetrazol-5-yl)phenyl]-[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]methanone?
The InChIKey is YFRGTSBGZZUTBF-GJZGRUSLSA-N. The full InChI is InChI=1S/C17H18N8O2/c1-23-20-16(19-22-23)11-2-4-12(5-3-11)17(26)24-7-6-14-15(9-24)27-10-13-8-18-21-25(13)14/h2-5,8,14-15H,6-7,9-10H2,1H3/t14-,15-/m0/s1.
What are the key properties of [4-(2-methyltetrazol-5-yl)phenyl]-[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]methanone?
[4-(2-methyltetrazol-5-yl)phenyl]-[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]methanone has a molecular weight of 366.39 g/mol, XLogP of 0.45, 2 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-methyltetrazol-5-yl)phenyl]-[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]methanone is sourced from PubChem (CID 118771875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).