(1S,9S)-11-(bicyclo[4.1.0]heptane-1-carbonyl)-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile

C18H19N3O2 — CID 171761565

IUPAC(1S,9S)-11-(bicyclo[4.1.0]heptane-1-carbonyl)-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile
SMILESN#Cc1cncc2c1O[C@H]1C[C@@H]2N(C(=O)C23CCCCC2C3)C1
InChIInChI=1S/C18H19N3O2/c19-7-11-8-20-9-14-15-5-13(23-16(11)14)10-21(15)17(22)18-4-2-1-3-12(18)6-18/h8-9,12-13,15H,1-6,10H2/t12?,13-,15-,18?/m0/s1
InChIKeyJFPILBWAZAQINX-HGGZBGRVSA-N
MW309.37 g/mol
LogP2.57
Rot. Bonds1

About (1S,9S)-11-(bicyclo[4.1.0]heptane-1-carbonyl)-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile

(1S,9S)-11-(bicyclo[4.1.0]heptane-1-carbonyl)-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile (PubChem CID 171761565) has the molecular formula C18H19N3O2 and a molecular weight of 309.37 g/mol. Its IUPAC name is (1S,9S)-11-(bicyclo[4.1.0]heptane-1-carbonyl)-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-(bicyclo[4.1.0]heptane-1-carbonyl)-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile
PubChem CID171761565
Molecular FormulaC18H19N3O2
Molecular Weight309.37 g/mol
Exact Mass309.15
IUPAC Name(1S,9S)-11-(bicyclo[4.1.0]heptane-1-carbonyl)-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile
SMILESN#Cc1cncc2c1O[C@H]1C[C@@H]2N(C(=O)C23CCCCC2C3)C1
InChIInChI=1S/C18H19N3O2/c19-7-11-8-20-9-14-15-5-13(23-16(11)14)10-21(15)17(22)18-4-2-1-3-12(18)6-18/h8-9,12-13,15H,1-6,10H2/t12?,13-,15-,18?/m0/s1
InChIKeyJFPILBWAZAQINX-HGGZBGRVSA-N
XLogP2.57
TPSA66.22 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1S,9S)-11-(bicyclo[4.1.0]heptane-1-carbonyl)-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-(bicyclo[4.1.0]heptane-1-carbonyl)-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-(bicyclo[4.1.0]heptane-1-carbonyl)-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile (CID 171761565) is (1S,9S)-11-(bicyclo[4.1.0]heptane-1-carbonyl)-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-(bicyclo[4.1.0]heptane-1-carbonyl)-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-(bicyclo[4.1.0]heptane-1-carbonyl)-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile is N#Cc1cncc2c1O[C@H]1C[C@@H]2N(C(=O)C23CCCCC2C3)C1.
What is the InChIKey of (1S,9S)-11-(bicyclo[4.1.0]heptane-1-carbonyl)-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile?
The InChIKey is JFPILBWAZAQINX-HGGZBGRVSA-N. The full InChI is InChI=1S/C18H19N3O2/c19-7-11-8-20-9-14-15-5-13(23-16(11)14)10-21(15)17(22)18-4-2-1-3-12(18)6-18/h8-9,12-13,15H,1-6,10H2/t12?,13-,15-,18?/m0/s1.
What are the key properties of (1S,9S)-11-(bicyclo[4.1.0]heptane-1-carbonyl)-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile?
(1S,9S)-11-(bicyclo[4.1.0]heptane-1-carbonyl)-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile has a molecular weight of 309.37 g/mol, XLogP of 2.57, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9S)-11-(bicyclo[4.1.0]heptane-1-carbonyl)-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile is sourced from PubChem (CID 171761565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).