(11R)-13-butanoyl-8-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carbonitrile

C16H20N4O2 — CID 167173440

IUPAC(11R)-13-butanoyl-8-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carbonitrile
SMILESCCCC(=O)N1CCN2c3ncc(C#N)cc3OCC[C@@H]2C1
InChIInChI=1S/C16H20N4O2/c1-2-3-15(21)19-5-6-20-13(11-19)4-7-22-14-8-12(9-17)10-18-16(14)20/h8,10,13H,2-7,11H2,1H3/t13-/m1/s1
InChIKeyLFDAMZRUTYJBEW-CYBMUJFWSA-N
MW300.36 g/mol
LogP1.55
Rot. Bonds2

About (11R)-13-butanoyl-8-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carbonitrile

(11R)-13-butanoyl-8-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carbonitrile (PubChem CID 167173440) has the molecular formula C16H20N4O2 and a molecular weight of 300.36 g/mol. Its IUPAC name is (11R)-13-butanoyl-8-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carbonitrile.

Molecular Properties

Compound Name(11R)-13-butanoyl-8-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carbonitrile
PubChem CID167173440
Molecular FormulaC16H20N4O2
Molecular Weight300.36 g/mol
Exact Mass300.16
IUPAC Name(11R)-13-butanoyl-8-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carbonitrile
SMILESCCCC(=O)N1CCN2c3ncc(C#N)cc3OCC[C@@H]2C1
InChIInChI=1S/C16H20N4O2/c1-2-3-15(21)19-5-6-20-13(11-19)4-7-22-14-8-12(9-17)10-18-16(14)20/h8,10,13H,2-7,11H2,1H3/t13-/m1/s1
InChIKeyLFDAMZRUTYJBEW-CYBMUJFWSA-N
XLogP1.55
TPSA69.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(5-methyl-8-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-13-yl)butan-1-one
CID 167173442
1-[5-(trifluoromethyl)-8-thia-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-13-yl]butan-1-one
CID 167173429
1-[(11S)-8,8-dioxo-5-(trifluoromethyl)-8λ6-thia-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-13-yl]butan-1-one
CID 167173912
tert-butyl N-[(2S)-1-[3-oxo-3-[5-(trifluoromethyl)-8-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-13-yl]propoxy]but-3-en-2-yl]carbamate
CID 167192601
(6aR)-8-butanoyl-3-(trifluoromethyl)-6a,7,9,10-tetrahydro-6H-pyrazino[1,2-a][1,8]naphthyridin-5-one
CID 167173521
4-[[(2R)-1-[3-oxo-3-[5-(trifluoromethyl)-8-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-13-yl]propoxy]propan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 167192248
16-butanoyl-10-methyl-5-(trifluoromethyl)-1,3,16-triazatricyclo[12.4.0.02,7]octadeca-2(7),3,5-trien-8-one
CID 167173380
4-[(2S)-1-methoxy-3-[3-oxo-3-[(11S)-5-(trifluoromethyl)-8-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-13-yl]propoxy]propan-2-yl]oxy-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 177382563
5-(difluoromethyl)-4-[1-[3-oxo-3-[5-(trifluoromethyl)-8-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-13-yl]propoxy]propan-2-ylamino]-1H-pyridazin-6-one
CID 167192320
4-[[(2S)-1-[3-[(11R)-5-cyclopropyl-8-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-13-yl]-3-oxopropoxy]propan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 167192442
(11R)-13-butanoyl-8-methyl-5-(trifluoromethyl)-1,3,8,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-one
CID 167173525
(11S)-5-chloro-13-propan-2-yl-8-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene
CID 167172736

Frequently Asked Questions

What is the IUPAC name of (11R)-13-butanoyl-8-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carbonitrile?
The IUPAC name of (11R)-13-butanoyl-8-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carbonitrile (CID 167173440) is (11R)-13-butanoyl-8-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carbonitrile.
What is the SMILES notation for (11R)-13-butanoyl-8-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carbonitrile?
The canonical SMILES for (11R)-13-butanoyl-8-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carbonitrile is CCCC(=O)N1CCN2c3ncc(C#N)cc3OCC[C@@H]2C1.
What is the InChIKey of (11R)-13-butanoyl-8-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carbonitrile?
The InChIKey is LFDAMZRUTYJBEW-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H20N4O2/c1-2-3-15(21)19-5-6-20-13(11-19)4-7-22-14-8-12(9-17)10-18-16(14)20/h8,10,13H,2-7,11H2,1H3/t13-/m1/s1.
What are the key properties of (11R)-13-butanoyl-8-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carbonitrile?
(11R)-13-butanoyl-8-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carbonitrile has a molecular weight of 300.36 g/mol, XLogP of 1.55, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (11R)-13-butanoyl-8-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carbonitrile is sourced from PubChem (CID 167173440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).