(4aR,6aR,11aS)-7,7,11a-trimethyl-2-oxo-3,4,5,6,6a,11-hexahydronaphtho[1,2-f][1,2]benzoxazole-4a-carbonitrile

C19H22N2O2 — CID 58802222

IUPAC(4aR,6aR,11aS)-7,7,11a-trimethyl-2-oxo-3,4,5,6,6a,11-hexahydronaphtho[1,2-f][1,2]benzoxazole-4a-carbonitrile
SMILESCC1(C)c2oncc2C[C@]2(C)C3=CC(=O)CC[C@]3(C#N)CC[C@@H]12
InChIInChI=1S/C19H22N2O2/c1-17(2)14-5-7-19(11-20)6-4-13(22)8-15(19)18(14,3)9-12-10-21-23-16(12)17/h8,10,14H,4-7,9H2,1-3H3/t14-,18-,19+/m0/s1
InChIKeyCYXSETUDZIZRAG-ZOCIIQOWSA-N
MW310.40 g/mol
LogP3.72
Rot. Bonds

About (4aR,6aR,11aS)-7,7,11a-trimethyl-2-oxo-3,4,5,6,6a,11-hexahydronaphtho[1,2-f][1,2]benzoxazole-4a-carbonitrile

(4aR,6aR,11aS)-7,7,11a-trimethyl-2-oxo-3,4,5,6,6a,11-hexahydronaphtho[1,2-f][1,2]benzoxazole-4a-carbonitrile (PubChem CID 58802222) has the molecular formula C19H22N2O2 and a molecular weight of 310.40 g/mol. Its IUPAC name is (4aR,6aR,11aS)-7,7,11a-trimethyl-2-oxo-3,4,5,6,6a,11-hexahydronaphtho[1,2-f][1,2]benzoxazole-4a-carbonitrile.

Molecular Properties

Compound Name(4aR,6aR,11aS)-7,7,11a-trimethyl-2-oxo-3,4,5,6,6a,11-hexahydronaphtho[1,2-f][1,2]benzoxazole-4a-carbonitrile
PubChem CID58802222
Molecular FormulaC19H22N2O2
Molecular Weight310.40 g/mol
Exact Mass310.17
IUPAC Name(4aR,6aR,11aS)-7,7,11a-trimethyl-2-oxo-3,4,5,6,6a,11-hexahydronaphtho[1,2-f][1,2]benzoxazole-4a-carbonitrile
SMILESCC1(C)c2oncc2C[C@]2(C)C3=CC(=O)CC[C@]3(C#N)CC[C@@H]12
InChIInChI=1S/C19H22N2O2/c1-17(2)14-5-7-19(11-20)6-4-13(22)8-15(19)18(14,3)9-12-10-21-23-16(12)17/h8,10,14H,4-7,9H2,1-3H3/t14-,18-,19+/m0/s1
InChIKeyCYXSETUDZIZRAG-ZOCIIQOWSA-N
XLogP3.72
TPSA66.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4aR,6aR,11aS)-7,7,11a-trimethyl-2-oxo-3,4,5,6,6a,11-hexahydronaphtho[1,2-f][1,2]benzoxazole-4a-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,6aR,11aS)-7,7,11a-trimethyl-2-oxo-3,4,5,6,6a,11-hexahydronaphtho[1,2-f][1,2]benzoxazole-4a-carbonitrile?
The IUPAC name of (4aR,6aR,11aS)-7,7,11a-trimethyl-2-oxo-3,4,5,6,6a,11-hexahydronaphtho[1,2-f][1,2]benzoxazole-4a-carbonitrile (CID 58802222) is (4aR,6aR,11aS)-7,7,11a-trimethyl-2-oxo-3,4,5,6,6a,11-hexahydronaphtho[1,2-f][1,2]benzoxazole-4a-carbonitrile.
What is the SMILES notation for (4aR,6aR,11aS)-7,7,11a-trimethyl-2-oxo-3,4,5,6,6a,11-hexahydronaphtho[1,2-f][1,2]benzoxazole-4a-carbonitrile?
The canonical SMILES for (4aR,6aR,11aS)-7,7,11a-trimethyl-2-oxo-3,4,5,6,6a,11-hexahydronaphtho[1,2-f][1,2]benzoxazole-4a-carbonitrile is CC1(C)c2oncc2C[C@]2(C)C3=CC(=O)CC[C@]3(C#N)CC[C@@H]12.
What is the InChIKey of (4aR,6aR,11aS)-7,7,11a-trimethyl-2-oxo-3,4,5,6,6a,11-hexahydronaphtho[1,2-f][1,2]benzoxazole-4a-carbonitrile?
The InChIKey is CYXSETUDZIZRAG-ZOCIIQOWSA-N. The full InChI is InChI=1S/C19H22N2O2/c1-17(2)14-5-7-19(11-20)6-4-13(22)8-15(19)18(14,3)9-12-10-21-23-16(12)17/h8,10,14H,4-7,9H2,1-3H3/t14-,18-,19+/m0/s1.
What are the key properties of (4aR,6aR,11aS)-7,7,11a-trimethyl-2-oxo-3,4,5,6,6a,11-hexahydronaphtho[1,2-f][1,2]benzoxazole-4a-carbonitrile?
(4aR,6aR,11aS)-7,7,11a-trimethyl-2-oxo-3,4,5,6,6a,11-hexahydronaphtho[1,2-f][1,2]benzoxazole-4a-carbonitrile has a molecular weight of 310.40 g/mol, XLogP of 3.72, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6aR,11aS)-7,7,11a-trimethyl-2-oxo-3,4,5,6,6a,11-hexahydronaphtho[1,2-f][1,2]benzoxazole-4a-carbonitrile is sourced from PubChem (CID 58802222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).