(1S,9S)-11-[1-(dimethylamino)cyclobutanecarbonyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile

C17H20N4O2 — CID 171761435

IUPAC(1S,9S)-11-[1-(dimethylamino)cyclobutanecarbonyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile
SMILESCN(C)C1(C(=O)N2C[C@@H]3C[C@H]2c2cncc(C#N)c2O3)CCC1
InChIInChI=1S/C17H20N4O2/c1-20(2)17(4-3-5-17)16(22)21-10-12-6-14(21)13-9-19-8-11(7-18)15(13)23-12/h8-9,12,14H,3-6,10H2,1-2H3/t12-,14-/m0/s1
InChIKeyDQOPUMKWITWDFO-JSGCOSHPSA-N
MW312.37 g/mol
LogP1.47
Rot. Bonds2

About (1S,9S)-11-[1-(dimethylamino)cyclobutanecarbonyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile

(1S,9S)-11-[1-(dimethylamino)cyclobutanecarbonyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile (PubChem CID 171761435) has the molecular formula C17H20N4O2 and a molecular weight of 312.37 g/mol. Its IUPAC name is (1S,9S)-11-[1-(dimethylamino)cyclobutanecarbonyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile.

Molecular Properties

Compound Name(1S,9S)-11-[1-(dimethylamino)cyclobutanecarbonyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile
PubChem CID171761435
Molecular FormulaC17H20N4O2
Molecular Weight312.37 g/mol
Exact Mass312.16
IUPAC Name(1S,9S)-11-[1-(dimethylamino)cyclobutanecarbonyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile
SMILESCN(C)C1(C(=O)N2C[C@@H]3C[C@H]2c2cncc(C#N)c2O3)CCC1
InChIInChI=1S/C17H20N4O2/c1-20(2)17(4-3-5-17)16(22)21-10-12-6-14(21)13-9-19-8-11(7-18)15(13)23-12/h8-9,12,14H,3-6,10H2,1-2H3/t12-,14-/m0/s1
InChIKeyDQOPUMKWITWDFO-JSGCOSHPSA-N
XLogP1.47
TPSA69.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1S,9S)-11-[1-(dimethylamino)cyclobutanecarbonyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,9S)-11-[1-(dimethylamino)cyclobutanecarbonyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile?
The IUPAC name of (1S,9S)-11-[1-(dimethylamino)cyclobutanecarbonyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile (CID 171761435) is (1S,9S)-11-[1-(dimethylamino)cyclobutanecarbonyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile.
What is the SMILES notation for (1S,9S)-11-[1-(dimethylamino)cyclobutanecarbonyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile?
The canonical SMILES for (1S,9S)-11-[1-(dimethylamino)cyclobutanecarbonyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile is CN(C)C1(C(=O)N2C[C@@H]3C[C@H]2c2cncc(C#N)c2O3)CCC1.
What is the InChIKey of (1S,9S)-11-[1-(dimethylamino)cyclobutanecarbonyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile?
The InChIKey is DQOPUMKWITWDFO-JSGCOSHPSA-N. The full InChI is InChI=1S/C17H20N4O2/c1-20(2)17(4-3-5-17)16(22)21-10-12-6-14(21)13-9-19-8-11(7-18)15(13)23-12/h8-9,12,14H,3-6,10H2,1-2H3/t12-,14-/m0/s1.
What are the key properties of (1S,9S)-11-[1-(dimethylamino)cyclobutanecarbonyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile?
(1S,9S)-11-[1-(dimethylamino)cyclobutanecarbonyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile has a molecular weight of 312.37 g/mol, XLogP of 1.47, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9S)-11-[1-(dimethylamino)cyclobutanecarbonyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile is sourced from PubChem (CID 171761435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).