3-[[(1R,9S)-5-[[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]benzonitrile

C25H28N4O2 — CID 176500920

IUPAC3-[[(1R,9S)-5-[[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]benzonitrile
SMILESN#Cc1cccc(CN2C[C@@H]3C[C@H](C2)c2ccc(CN4C[C@H]5C[C@@H]4CO5)c(=O)n2C3)c1
InChIInChI=1S/C25H28N4O2/c26-9-17-2-1-3-18(6-17)10-27-11-19-7-21(13-27)24-5-4-20(25(30)29(24)12-19)14-28-15-23-8-22(28)16-31-23/h1-6,19,21-23H,7-8,10-16H2/t19-,21+,22+,23+/m0/s1
InChIKeyOVWHQEOVDAUSIJ-MLDBQTBOSA-N
MW416.53 g/mol
LogP2.31
Rot. Bonds4

About 3-[[(1R,9S)-5-[[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]benzonitrile

3-[[(1R,9S)-5-[[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]benzonitrile (PubChem CID 176500920) has the molecular formula C25H28N4O2 and a molecular weight of 416.53 g/mol. Its IUPAC name is 3-[[(1R,9S)-5-[[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[(1R,9S)-5-[[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]benzonitrile
PubChem CID176500920
Molecular FormulaC25H28N4O2
Molecular Weight416.53 g/mol
Exact Mass416.22
IUPAC Name3-[[(1R,9S)-5-[[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]benzonitrile
SMILESN#Cc1cccc(CN2C[C@@H]3C[C@H](C2)c2ccc(CN4C[C@H]5C[C@@H]4CO5)c(=O)n2C3)c1
InChIInChI=1S/C25H28N4O2/c26-9-17-2-1-3-18(6-17)10-27-11-19-7-21(13-27)24-5-4-20(25(30)29(24)12-19)14-28-15-23-8-22(28)16-31-23/h1-6,19,21-23H,7-8,10-16H2/t19-,21+,22+,23+/m0/s1
InChIKeyOVWHQEOVDAUSIJ-MLDBQTBOSA-N
XLogP2.31
TPSA61.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.53
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[[(1R,9S)-5-[[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]benzonitrile with MolForge

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Related Compounds

(1R,9S)-5-[[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-11-(pyridin-4-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 175641340
3-[[(1R,9R)-5-(4-methoxyphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]benzonitrile
CID 162929355
3-[[(1R,9R)-6-oxo-5-[3-(trifluoromethyl)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]benzonitrile
CID 162805668
3-[(1R,9R)-6-oxo-11-(thiophen-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzonitrile
CID 162851965
(1R,9S)-11-(5-methylpyrazine-2-carbonyl)-5-[[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 175640655
3-[(1R,9R)-6-oxo-11-(3-phenylpropyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzonitrile
CID 163092340
3-[(1R,9S)-6-oxo-11-[(4-pyridin-2-ylphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzonitrile
CID 40533517
3-[[(1R,9S)-6-oxo-3-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]benzonitrile
CID 7051829
3-[(2-oxo-3-azabicyclo[3.1.1]heptan-3-yl)methyl]benzonitrile
CID 84690534
(1R,9S)-11-(furan-3-ylmethyl)-5-(pyrrolidin-1-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 172662502
3-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)aniline
CID 84777943
(1S,9S)-11-[[3-[hydroxy(oxido)amino]phenyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 163134960

Frequently Asked Questions

What is the IUPAC name of 3-[[(1R,9S)-5-[[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]benzonitrile?
The IUPAC name of 3-[[(1R,9S)-5-[[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]benzonitrile (CID 176500920) is 3-[[(1R,9S)-5-[[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]benzonitrile.
What is the SMILES notation for 3-[[(1R,9S)-5-[[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]benzonitrile?
The canonical SMILES for 3-[[(1R,9S)-5-[[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]benzonitrile is N#Cc1cccc(CN2C[C@@H]3C[C@H](C2)c2ccc(CN4C[C@H]5C[C@@H]4CO5)c(=O)n2C3)c1.
What is the InChIKey of 3-[[(1R,9S)-5-[[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]benzonitrile?
The InChIKey is OVWHQEOVDAUSIJ-MLDBQTBOSA-N. The full InChI is InChI=1S/C25H28N4O2/c26-9-17-2-1-3-18(6-17)10-27-11-19-7-21(13-27)24-5-4-20(25(30)29(24)12-19)14-28-15-23-8-22(28)16-31-23/h1-6,19,21-23H,7-8,10-16H2/t19-,21+,22+,23+/m0/s1.
What are the key properties of 3-[[(1R,9S)-5-[[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]benzonitrile?
3-[[(1R,9S)-5-[[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]benzonitrile has a molecular weight of 416.53 g/mol, XLogP of 2.31, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1R,9S)-5-[[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]benzonitrile is sourced from PubChem (CID 176500920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).