(3aS,7aR)-3-(2,6-dimethylphenyl)-5,7-dimethyl-3a,7a-dihydro-[1,2]oxazolo[4,5-d]pyridazin-4-one

C15H17N3O2 — CID 7353494

IUPAC(3aS,7aR)-3-(2,6-dimethylphenyl)-5,7-dimethyl-3a,7a-dihydro-[1,2]oxazolo[4,5-d]pyridazin-4-one
SMILESCC1=NN(C)C(=O)[C@H]2C(c3c(C)cccc3C)=NO[C@@H]12
InChIInChI=1S/C15H17N3O2/c1-8-6-5-7-9(2)11(8)13-12-14(20-17-13)10(3)16-18(4)15(12)19/h5-7,12,14H,1-4H3/t12-,14-/m0/s1
InChIKeyXCFVUNVIAYIKRV-JSGCOSHPSA-N
MW271.32 g/mol
LogP1.87
Rot. Bonds1

About (3aS,7aR)-3-(2,6-dimethylphenyl)-5,7-dimethyl-3a,7a-dihydro-[1,2]oxazolo[4,5-d]pyridazin-4-one

(3aS,7aR)-3-(2,6-dimethylphenyl)-5,7-dimethyl-3a,7a-dihydro-[1,2]oxazolo[4,5-d]pyridazin-4-one (PubChem CID 7353494) has the molecular formula C15H17N3O2 and a molecular weight of 271.32 g/mol. Its IUPAC name is (3aS,7aR)-3-(2,6-dimethylphenyl)-5,7-dimethyl-3a,7a-dihydro-[1,2]oxazolo[4,5-d]pyridazin-4-one.

Molecular Properties

Compound Name(3aS,7aR)-3-(2,6-dimethylphenyl)-5,7-dimethyl-3a,7a-dihydro-[1,2]oxazolo[4,5-d]pyridazin-4-one
PubChem CID7353494
Molecular FormulaC15H17N3O2
Molecular Weight271.32 g/mol
Exact Mass271.13
IUPAC Name(3aS,7aR)-3-(2,6-dimethylphenyl)-5,7-dimethyl-3a,7a-dihydro-[1,2]oxazolo[4,5-d]pyridazin-4-one
SMILESCC1=NN(C)C(=O)[C@H]2C(c3c(C)cccc3C)=NO[C@@H]12
InChIInChI=1S/C15H17N3O2/c1-8-6-5-7-9(2)11(8)13-12-14(20-17-13)10(3)16-18(4)15(12)19/h5-7,12,14H,1-4H3/t12-,14-/m0/s1
InChIKeyXCFVUNVIAYIKRV-JSGCOSHPSA-N
XLogP1.87
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-3-(2,6-dimethylphenyl)-5,7-dimethyl-3a,7a-dihydro-[1,2]oxazolo[4,5-d]pyridazin-4-one?
The IUPAC name of (3aS,7aR)-3-(2,6-dimethylphenyl)-5,7-dimethyl-3a,7a-dihydro-[1,2]oxazolo[4,5-d]pyridazin-4-one (CID 7353494) is (3aS,7aR)-3-(2,6-dimethylphenyl)-5,7-dimethyl-3a,7a-dihydro-[1,2]oxazolo[4,5-d]pyridazin-4-one.
What is the SMILES notation for (3aS,7aR)-3-(2,6-dimethylphenyl)-5,7-dimethyl-3a,7a-dihydro-[1,2]oxazolo[4,5-d]pyridazin-4-one?
The canonical SMILES for (3aS,7aR)-3-(2,6-dimethylphenyl)-5,7-dimethyl-3a,7a-dihydro-[1,2]oxazolo[4,5-d]pyridazin-4-one is CC1=NN(C)C(=O)[C@H]2C(c3c(C)cccc3C)=NO[C@@H]12.
What is the InChIKey of (3aS,7aR)-3-(2,6-dimethylphenyl)-5,7-dimethyl-3a,7a-dihydro-[1,2]oxazolo[4,5-d]pyridazin-4-one?
The InChIKey is XCFVUNVIAYIKRV-JSGCOSHPSA-N. The full InChI is InChI=1S/C15H17N3O2/c1-8-6-5-7-9(2)11(8)13-12-14(20-17-13)10(3)16-18(4)15(12)19/h5-7,12,14H,1-4H3/t12-,14-/m0/s1.
What are the key properties of (3aS,7aR)-3-(2,6-dimethylphenyl)-5,7-dimethyl-3a,7a-dihydro-[1,2]oxazolo[4,5-d]pyridazin-4-one?
(3aS,7aR)-3-(2,6-dimethylphenyl)-5,7-dimethyl-3a,7a-dihydro-[1,2]oxazolo[4,5-d]pyridazin-4-one has a molecular weight of 271.32 g/mol, XLogP of 1.87, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-3-(2,6-dimethylphenyl)-5,7-dimethyl-3a,7a-dihydro-[1,2]oxazolo[4,5-d]pyridazin-4-one is sourced from PubChem (CID 7353494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).