(3S,7aR,11aR)-9-(2-phenylacetyl)-3-propan-2-yl-2,3,6,7,7a,8,10,11-octahydro-[1,3]oxazolo[2,3-j][1,6]naphthyridin-5-one

C21H28N2O3 — CID 170611637

IUPAC(3S,7aR,11aR)-9-(2-phenylacetyl)-3-propan-2-yl-2,3,6,7,7a,8,10,11-octahydro-[1,3]oxazolo[2,3-j][1,6]naphthyridin-5-one
SMILESCC(C)[C@H]1CO[C@]23CCN(C(=O)Cc4ccccc4)C[C@H]2CCC(=O)N13
InChIInChI=1S/C21H28N2O3/c1-15(2)18-14-26-21-10-11-22(13-17(21)8-9-19(24)23(18)21)20(25)12-16-6-4-3-5-7-16/h3-7,15,17-18H,8-14H2,1-2H3/t17-,18-,21-/m1/s1
InChIKeyKZYKAHBYXDWQMO-DBXWQHBBSA-N
MW356.47 g/mol
LogP2.45
Rot. Bonds3

About (3S,7aR,11aR)-9-(2-phenylacetyl)-3-propan-2-yl-2,3,6,7,7a,8,10,11-octahydro-[1,3]oxazolo[2,3-j][1,6]naphthyridin-5-one

(3S,7aR,11aR)-9-(2-phenylacetyl)-3-propan-2-yl-2,3,6,7,7a,8,10,11-octahydro-[1,3]oxazolo[2,3-j][1,6]naphthyridin-5-one (PubChem CID 170611637) has the molecular formula C21H28N2O3 and a molecular weight of 356.47 g/mol. Its IUPAC name is (3S,7aR,11aR)-9-(2-phenylacetyl)-3-propan-2-yl-2,3,6,7,7a,8,10,11-octahydro-[1,3]oxazolo[2,3-j][1,6]naphthyridin-5-one.

Molecular Properties

Compound Name(3S,7aR,11aR)-9-(2-phenylacetyl)-3-propan-2-yl-2,3,6,7,7a,8,10,11-octahydro-[1,3]oxazolo[2,3-j][1,6]naphthyridin-5-one
PubChem CID170611637
Molecular FormulaC21H28N2O3
Molecular Weight356.47 g/mol
Exact Mass356.21
IUPAC Name(3S,7aR,11aR)-9-(2-phenylacetyl)-3-propan-2-yl-2,3,6,7,7a,8,10,11-octahydro-[1,3]oxazolo[2,3-j][1,6]naphthyridin-5-one
SMILESCC(C)[C@H]1CO[C@]23CCN(C(=O)Cc4ccccc4)C[C@H]2CCC(=O)N13
InChIInChI=1S/C21H28N2O3/c1-15(2)18-14-26-21-10-11-22(13-17(21)8-9-19(24)23(18)21)20(25)12-16-6-4-3-5-7-16/h3-7,15,17-18H,8-14H2,1-2H3/t17-,18-,21-/m1/s1
InChIKeyKZYKAHBYXDWQMO-DBXWQHBBSA-N
XLogP2.45
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3S,7aR,11aR)-9-(2-phenylacetyl)-3-propan-2-yl-2,3,6,7,7a,8,10,11-octahydro-[1,3]oxazolo[2,3-j][1,6]naphthyridin-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,7aR,11aR)-9-(2-phenylacetyl)-3-propan-2-yl-2,3,6,7,7a,8,10,11-octahydro-[1,3]oxazolo[2,3-j][1,6]naphthyridin-5-one?
The IUPAC name of (3S,7aR,11aR)-9-(2-phenylacetyl)-3-propan-2-yl-2,3,6,7,7a,8,10,11-octahydro-[1,3]oxazolo[2,3-j][1,6]naphthyridin-5-one (CID 170611637) is (3S,7aR,11aR)-9-(2-phenylacetyl)-3-propan-2-yl-2,3,6,7,7a,8,10,11-octahydro-[1,3]oxazolo[2,3-j][1,6]naphthyridin-5-one.
What is the SMILES notation for (3S,7aR,11aR)-9-(2-phenylacetyl)-3-propan-2-yl-2,3,6,7,7a,8,10,11-octahydro-[1,3]oxazolo[2,3-j][1,6]naphthyridin-5-one?
The canonical SMILES for (3S,7aR,11aR)-9-(2-phenylacetyl)-3-propan-2-yl-2,3,6,7,7a,8,10,11-octahydro-[1,3]oxazolo[2,3-j][1,6]naphthyridin-5-one is CC(C)[C@H]1CO[C@]23CCN(C(=O)Cc4ccccc4)C[C@H]2CCC(=O)N13.
What is the InChIKey of (3S,7aR,11aR)-9-(2-phenylacetyl)-3-propan-2-yl-2,3,6,7,7a,8,10,11-octahydro-[1,3]oxazolo[2,3-j][1,6]naphthyridin-5-one?
The InChIKey is KZYKAHBYXDWQMO-DBXWQHBBSA-N. The full InChI is InChI=1S/C21H28N2O3/c1-15(2)18-14-26-21-10-11-22(13-17(21)8-9-19(24)23(18)21)20(25)12-16-6-4-3-5-7-16/h3-7,15,17-18H,8-14H2,1-2H3/t17-,18-,21-/m1/s1.
What are the key properties of (3S,7aR,11aR)-9-(2-phenylacetyl)-3-propan-2-yl-2,3,6,7,7a,8,10,11-octahydro-[1,3]oxazolo[2,3-j][1,6]naphthyridin-5-one?
(3S,7aR,11aR)-9-(2-phenylacetyl)-3-propan-2-yl-2,3,6,7,7a,8,10,11-octahydro-[1,3]oxazolo[2,3-j][1,6]naphthyridin-5-one has a molecular weight of 356.47 g/mol, XLogP of 2.45, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7aR,11aR)-9-(2-phenylacetyl)-3-propan-2-yl-2,3,6,7,7a,8,10,11-octahydro-[1,3]oxazolo[2,3-j][1,6]naphthyridin-5-one is sourced from PubChem (CID 170611637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).