4-[(1S,9S)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene-12-carbonyl]benzonitrile

C16H15N5O2 — CID 118771118

IUPAC4-[(1S,9S)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene-12-carbonyl]benzonitrile
SMILESN#Cc1ccc(C(=O)N2CC[C@@H]3OCc4cnnn4[C@H]3C2)cc1
InChIInChI=1S/C16H15N5O2/c17-7-11-1-3-12(4-2-11)16(22)20-6-5-15-14(9-20)21-13(10-23-15)8-18-19-21/h1-4,8,14-15H,5-6,9-10H2/t14-,15-/m0/s1
InChIKeyCSVOIPFCYNMXRZ-GJZGRUSLSA-N
MW309.33 g/mol
LogP1.14
Rot. Bonds1

About 4-[(1S,9S)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene-12-carbonyl]benzonitrile

4-[(1S,9S)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene-12-carbonyl]benzonitrile (PubChem CID 118771118) has the molecular formula C16H15N5O2 and a molecular weight of 309.33 g/mol. Its IUPAC name is 4-[(1S,9S)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene-12-carbonyl]benzonitrile.

Molecular Properties

Compound Name4-[(1S,9S)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene-12-carbonyl]benzonitrile
PubChem CID118771118
Molecular FormulaC16H15N5O2
Molecular Weight309.33 g/mol
Exact Mass309.12
IUPAC Name4-[(1S,9S)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene-12-carbonyl]benzonitrile
SMILESN#Cc1ccc(C(=O)N2CC[C@@H]3OCc4cnnn4[C@H]3C2)cc1
InChIInChI=1S/C16H15N5O2/c17-7-11-1-3-12(4-2-11)16(22)20-6-5-15-14(9-20)21-13(10-23-15)8-18-19-21/h1-4,8,14-15H,5-6,9-10H2/t14-,15-/m0/s1
InChIKeyCSVOIPFCYNMXRZ-GJZGRUSLSA-N
XLogP1.14
TPSA84.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.33
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[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
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
[3-(methoxymethyl)phenyl]-[(1S,9S)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]methanone
CID 118776737
[2-(2-fluorophenyl)phenyl]-[(1S,9R)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]methanone
CID 118779013
(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
[(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
(1-ethyl-3-propan-2-ylpyrazol-5-yl)-[(1S,9R)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]methanone
CID 118762351
4-methyl-3-[(1S,9S)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene-12-carbonyl]benzenesulfonamide
CID 118786383
4-(3-bromopyrrolidine-1-carbonyl)benzonitrile
CID 80677317
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-(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-methyl-4-[(1S,9R)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene-12-carbonyl]quinolin-2-one
CID 118778331

Frequently Asked Questions

What is the IUPAC name of 4-[(1S,9S)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene-12-carbonyl]benzonitrile?
The IUPAC name of 4-[(1S,9S)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene-12-carbonyl]benzonitrile (CID 118771118) is 4-[(1S,9S)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene-12-carbonyl]benzonitrile.
What is the SMILES notation for 4-[(1S,9S)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene-12-carbonyl]benzonitrile?
The canonical SMILES for 4-[(1S,9S)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene-12-carbonyl]benzonitrile is N#Cc1ccc(C(=O)N2CC[C@@H]3OCc4cnnn4[C@H]3C2)cc1.
What is the InChIKey of 4-[(1S,9S)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene-12-carbonyl]benzonitrile?
The InChIKey is CSVOIPFCYNMXRZ-GJZGRUSLSA-N. The full InChI is InChI=1S/C16H15N5O2/c17-7-11-1-3-12(4-2-11)16(22)20-6-5-15-14(9-20)21-13(10-23-15)8-18-19-21/h1-4,8,14-15H,5-6,9-10H2/t14-,15-/m0/s1.
What are the key properties of 4-[(1S,9S)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene-12-carbonyl]benzonitrile?
4-[(1S,9S)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene-12-carbonyl]benzonitrile has a molecular weight of 309.33 g/mol, XLogP of 1.14, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,9S)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene-12-carbonyl]benzonitrile is sourced from PubChem (CID 118771118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).