(1S,9S)-11-(3-propan-2-ylbicyclo[1.1.1]pentane-1-carbonyl)-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile

C19H21N3O2 — CID 171761414

IUPAC(1S,9S)-11-(3-propan-2-ylbicyclo[1.1.1]pentane-1-carbonyl)-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile
SMILESCC(C)C12CC(C(=O)N3C[C@@H]4C[C@H]3c3cncc(C#N)c3O4)(C1)C2
InChIInChI=1S/C19H21N3O2/c1-11(2)18-8-19(9-18,10-18)17(23)22-7-13-3-15(22)14-6-21-5-12(4-20)16(14)24-13/h5-6,11,13,15H,3,7-10H2,1-2H3/t13-,15-,18?,19?/m0/s1
InChIKeyIANFOHSCFQOBKS-DPNDIFQWSA-N
MW323.40 g/mol
LogP2.81
Rot. Bonds2

About (1S,9S)-11-(3-propan-2-ylbicyclo[1.1.1]pentane-1-carbonyl)-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile

(1S,9S)-11-(3-propan-2-ylbicyclo[1.1.1]pentane-1-carbonyl)-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile (PubChem CID 171761414) has the molecular formula C19H21N3O2 and a molecular weight of 323.40 g/mol. Its IUPAC name is (1S,9S)-11-(3-propan-2-ylbicyclo[1.1.1]pentane-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-(3-propan-2-ylbicyclo[1.1.1]pentane-1-carbonyl)-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile
PubChem CID171761414
Molecular FormulaC19H21N3O2
Molecular Weight323.40 g/mol
Exact Mass323.16
IUPAC Name(1S,9S)-11-(3-propan-2-ylbicyclo[1.1.1]pentane-1-carbonyl)-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile
SMILESCC(C)C12CC(C(=O)N3C[C@@H]4C[C@H]3c3cncc(C#N)c3O4)(C1)C2
InChIInChI=1S/C19H21N3O2/c1-11(2)18-8-19(9-18,10-18)17(23)22-7-13-3-15(22)14-6-21-5-12(4-20)16(14)24-13/h5-6,11,13,15H,3,7-10H2,1-2H3/t13-,15-,18?,19?/m0/s1
InChIKeyIANFOHSCFQOBKS-DPNDIFQWSA-N
XLogP2.81
TPSA66.22 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1S,9S)-11-(3-propan-2-ylbicyclo[1.1.1]pentane-1-carbonyl)-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,9S)-11-(3-propan-2-ylbicyclo[1.1.1]pentane-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-(3-propan-2-ylbicyclo[1.1.1]pentane-1-carbonyl)-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile (CID 171761414) is (1S,9S)-11-(3-propan-2-ylbicyclo[1.1.1]pentane-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-(3-propan-2-ylbicyclo[1.1.1]pentane-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-(3-propan-2-ylbicyclo[1.1.1]pentane-1-carbonyl)-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile is CC(C)C12CC(C(=O)N3C[C@@H]4C[C@H]3c3cncc(C#N)c3O4)(C1)C2.
What is the InChIKey of (1S,9S)-11-(3-propan-2-ylbicyclo[1.1.1]pentane-1-carbonyl)-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile?
The InChIKey is IANFOHSCFQOBKS-DPNDIFQWSA-N. The full InChI is InChI=1S/C19H21N3O2/c1-11(2)18-8-19(9-18,10-18)17(23)22-7-13-3-15(22)14-6-21-5-12(4-20)16(14)24-13/h5-6,11,13,15H,3,7-10H2,1-2H3/t13-,15-,18?,19?/m0/s1.
What are the key properties of (1S,9S)-11-(3-propan-2-ylbicyclo[1.1.1]pentane-1-carbonyl)-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile?
(1S,9S)-11-(3-propan-2-ylbicyclo[1.1.1]pentane-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 323.40 g/mol, XLogP of 2.81, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9S)-11-(3-propan-2-ylbicyclo[1.1.1]pentane-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 171761414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).