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

C16H17N5O — CID 118773276

IUPAC3-[[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]methyl]benzonitrile
SMILESN#Cc1cccc(CN2CC[C@H]3[C@H](C2)OCc2cnnn23)c1
InChIInChI=1S/C16H17N5O/c17-7-12-2-1-3-13(6-12)9-20-5-4-15-16(10-20)22-11-14-8-18-19-21(14)15/h1-3,6,8,15-16H,4-5,9-11H2/t15-,16-/m0/s1
InChIKeyNEYGXTYRQRLFNT-HOTGVXAUSA-N
MW295.35 g/mol
LogP1.50
Rot. Bonds2

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

3-[[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]methyl]benzonitrile (PubChem CID 118773276) has the molecular formula C16H17N5O and a molecular weight of 295.35 g/mol. Its IUPAC name is 3-[[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]methyl]benzonitrile
PubChem CID118773276
Molecular FormulaC16H17N5O
Molecular Weight295.35 g/mol
Exact Mass295.14
IUPAC Name3-[[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]methyl]benzonitrile
SMILESN#Cc1cccc(CN2CC[C@H]3[C@H](C2)OCc2cnnn23)c1
InChIInChI=1S/C16H17N5O/c17-7-12-2-1-3-13(6-12)9-20-5-4-15-16(10-20)22-11-14-8-18-19-21(14)15/h1-3,6,8,15-16H,4-5,9-11H2/t15-,16-/m0/s1
InChIKeyNEYGXTYRQRLFNT-HOTGVXAUSA-N
XLogP1.50
TPSA66.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.35
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

11-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene
CID 156609739
(1S,9S)-11-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene
CID 118782258
3-[[(3R)-3-methylpyrrolidin-1-yl]methyl]benzonitrile
CID 58395433
12-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene
CID 156607628
(1S,9S)-11-[(3,4-dimethoxy-2-pyridinyl)methyl]-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene
CID 118761359
3-[[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]methyl]benzonitrile
CID 129367782
4-[(1S,9S)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene-12-carbonyl]benzonitrile
CID 118771118
(2S,6S)-4-[(4-methoxyphenyl)methyl]-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene
CID 44594006
(2R,6R)-4-[(4-methoxyphenyl)methyl]-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene
CID 59587962
(1S,9R)-12-[(4-chloro-3-pyridinyl)methyl]-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene
CID 118761249
3-[[4-(2-methylpyrazol-3-yl)piperidin-1-yl]methyl]benzonitrile
CID 51104304
(1S,9S)-11-(4,6-dimethoxypyrimidin-2-yl)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene
CID 118790241

Frequently Asked Questions

What is the IUPAC name of 3-[[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]methyl]benzonitrile?
The IUPAC name of 3-[[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]methyl]benzonitrile (CID 118773276) is 3-[[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]methyl]benzonitrile.
What is the SMILES notation for 3-[[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]methyl]benzonitrile?
The canonical SMILES for 3-[[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]methyl]benzonitrile is N#Cc1cccc(CN2CC[C@H]3[C@H](C2)OCc2cnnn23)c1.
What is the InChIKey of 3-[[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]methyl]benzonitrile?
The InChIKey is NEYGXTYRQRLFNT-HOTGVXAUSA-N. The full InChI is InChI=1S/C16H17N5O/c17-7-12-2-1-3-13(6-12)9-20-5-4-15-16(10-20)22-11-14-8-18-19-21(14)15/h1-3,6,8,15-16H,4-5,9-11H2/t15-,16-/m0/s1.
What are the key properties of 3-[[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]methyl]benzonitrile?
3-[[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]methyl]benzonitrile has a molecular weight of 295.35 g/mol, XLogP of 1.50, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]methyl]benzonitrile is sourced from PubChem (CID 118773276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).