(3aS,8bR)-2-(6-propan-2-yl-2-pyridinyl)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole

C18H18N2O — CID 177401267

IUPAC(3aS,8bR)-2-(6-propan-2-yl-2-pyridinyl)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole
SMILESCC(C)c1cccc(C2=N[C@@H]3c4ccccc4C[C@@H]3O2)n1
InChIInChI=1S/C18H18N2O/c1-11(2)14-8-5-9-15(19-14)18-20-17-13-7-4-3-6-12(13)10-16(17)21-18/h3-9,11,16-17H,10H2,1-2H3/t16-,17+/m0/s1
InChIKeyJBLNQVZWSHPLPS-DLBZAZTESA-N
MW278.36 g/mol
LogP3.65
Rot. Bonds2

About (3aS,8bR)-2-(6-propan-2-yl-2-pyridinyl)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole

(3aS,8bR)-2-(6-propan-2-yl-2-pyridinyl)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole (PubChem CID 177401267) has the molecular formula C18H18N2O and a molecular weight of 278.36 g/mol. Its IUPAC name is (3aS,8bR)-2-(6-propan-2-yl-2-pyridinyl)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole.

Molecular Properties

Compound Name(3aS,8bR)-2-(6-propan-2-yl-2-pyridinyl)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole
PubChem CID177401267
Molecular FormulaC18H18N2O
Molecular Weight278.36 g/mol
Exact Mass278.14
IUPAC Name(3aS,8bR)-2-(6-propan-2-yl-2-pyridinyl)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole
SMILESCC(C)c1cccc(C2=N[C@@H]3c4ccccc4C[C@@H]3O2)n1
InChIInChI=1S/C18H18N2O/c1-11(2)14-8-5-9-15(19-14)18-20-17-13-7-4-3-6-12(13)10-16(17)21-18/h3-9,11,16-17H,10H2,1-2H3/t16-,17+/m0/s1
InChIKeyJBLNQVZWSHPLPS-DLBZAZTESA-N
XLogP3.65
TPSA34.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.36
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3aS,8bR)-2-(6-propan-2-yl-2-pyridinyl)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole?
The IUPAC name of (3aS,8bR)-2-(6-propan-2-yl-2-pyridinyl)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole (CID 177401267) is (3aS,8bR)-2-(6-propan-2-yl-2-pyridinyl)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole.
What is the SMILES notation for (3aS,8bR)-2-(6-propan-2-yl-2-pyridinyl)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole?
The canonical SMILES for (3aS,8bR)-2-(6-propan-2-yl-2-pyridinyl)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole is CC(C)c1cccc(C2=N[C@@H]3c4ccccc4C[C@@H]3O2)n1.
What is the InChIKey of (3aS,8bR)-2-(6-propan-2-yl-2-pyridinyl)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole?
The InChIKey is JBLNQVZWSHPLPS-DLBZAZTESA-N. The full InChI is InChI=1S/C18H18N2O/c1-11(2)14-8-5-9-15(19-14)18-20-17-13-7-4-3-6-12(13)10-16(17)21-18/h3-9,11,16-17H,10H2,1-2H3/t16-,17+/m0/s1.
What are the key properties of (3aS,8bR)-2-(6-propan-2-yl-2-pyridinyl)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole?
(3aS,8bR)-2-(6-propan-2-yl-2-pyridinyl)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole has a molecular weight of 278.36 g/mol, XLogP of 3.65, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,8bR)-2-(6-propan-2-yl-2-pyridinyl)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole is sourced from PubChem (CID 177401267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).