(3S,10bR)-8,9-dimethoxy-10b-methyl-3-phenyl-3,6-dihydro-2H-[1,3]oxazolo[2,3-a]isoquinolin-5-one

C20H21NO4 — CID 10545042

IUPAC(3S,10bR)-8,9-dimethoxy-10b-methyl-3-phenyl-3,6-dihydro-2H-[1,3]oxazolo[2,3-a]isoquinolin-5-one
SMILESCOc1cc2c(cc1OC)[C@@]1(C)OC[C@H](c3ccccc3)N1C(=O)C2
InChIInChI=1S/C20H21NO4/c1-20-15-11-18(24-3)17(23-2)9-14(15)10-19(22)21(20)16(12-25-20)13-7-5-4-6-8-13/h4-9,11,16H,10,12H2,1-3H3/t16-,20-/m1/s1
InChIKeyHHOJZGLOQHMXOR-OXQOHEQNSA-N
MW339.39 g/mol
LogP3.03
Rot. Bonds3

About (3S,10bR)-8,9-dimethoxy-10b-methyl-3-phenyl-3,6-dihydro-2H-[1,3]oxazolo[2,3-a]isoquinolin-5-one

(3S,10bR)-8,9-dimethoxy-10b-methyl-3-phenyl-3,6-dihydro-2H-[1,3]oxazolo[2,3-a]isoquinolin-5-one (PubChem CID 10545042) has the molecular formula C20H21NO4 and a molecular weight of 339.39 g/mol. Its IUPAC name is (3S,10bR)-8,9-dimethoxy-10b-methyl-3-phenyl-3,6-dihydro-2H-[1,3]oxazolo[2,3-a]isoquinolin-5-one.

Molecular Properties

Compound Name(3S,10bR)-8,9-dimethoxy-10b-methyl-3-phenyl-3,6-dihydro-2H-[1,3]oxazolo[2,3-a]isoquinolin-5-one
PubChem CID10545042
Molecular FormulaC20H21NO4
Molecular Weight339.39 g/mol
Exact Mass339.15
IUPAC Name(3S,10bR)-8,9-dimethoxy-10b-methyl-3-phenyl-3,6-dihydro-2H-[1,3]oxazolo[2,3-a]isoquinolin-5-one
SMILESCOc1cc2c(cc1OC)[C@@]1(C)OC[C@H](c3ccccc3)N1C(=O)C2
InChIInChI=1S/C20H21NO4/c1-20-15-11-18(24-3)17(23-2)9-14(15)10-19(22)21(20)16(12-25-20)13-7-5-4-6-8-13/h4-9,11,16H,10,12H2,1-3H3/t16-,20-/m1/s1
InChIKeyHHOJZGLOQHMXOR-OXQOHEQNSA-N
XLogP3.03
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2R,5R)-2-methyl-5-phenyl-3-oxa-6-azatetracyclo[12.4.0.02,6.08,13]octadeca-1(18),8,10,12,14,16-hexaen-7-one
CID 11439257
(3R,8S,8aS)-8-(4-methoxyphenyl)-8a-methyl-3-phenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one
CID 102024515
(2S,5R)-16-benzyl-2-methyl-5-phenyl-3-oxa-6,16-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-7-one
CID 57386761
(1S,4R,8R)-9-(4-hydroxy-3-methoxybenzoyl)-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 154822926
(1S,4R,8R)-9-(4-fluoro-3-methoxybenzoyl)-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 154817569
(3R,9aS)-9a-methyl-3-phenyl-2,3,6,7,8,9-hexahydro-[1,3]oxazolo[3,2-a]azepin-5-one
CID 10729053
(3R,8R,8aS)-6,6,8-triethyl-8a-methyl-3-phenyl-2,3,7,8-tetrahydro-[1,3]oxazolo[3,2-a]pyridin-5-one
CID 11522556
(6,7-dimethoxy-4,4-dimethyl-1,3-dihydroisoquinolin-2-yl)-phenylmethanone
CID 110635806
(3S,8aR)-8a-methyl-3-phenyl-3,8-dihydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one
CID 10966283
(3S,8aR)-3-phenyl-8a-propyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one
CID 10777688
(3S,7aR)-7a-methyl-3,6-diphenyl-2,3-dihydropyrrolo[2,1-b][1,3]oxazol-5-one
CID 11022657
(3S,7S,8aR)-7-benzyl-8a-methyl-3-phenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one
CID 11782220

Frequently Asked Questions

What is the IUPAC name of (3S,10bR)-8,9-dimethoxy-10b-methyl-3-phenyl-3,6-dihydro-2H-[1,3]oxazolo[2,3-a]isoquinolin-5-one?
The IUPAC name of (3S,10bR)-8,9-dimethoxy-10b-methyl-3-phenyl-3,6-dihydro-2H-[1,3]oxazolo[2,3-a]isoquinolin-5-one (CID 10545042) is (3S,10bR)-8,9-dimethoxy-10b-methyl-3-phenyl-3,6-dihydro-2H-[1,3]oxazolo[2,3-a]isoquinolin-5-one.
What is the SMILES notation for (3S,10bR)-8,9-dimethoxy-10b-methyl-3-phenyl-3,6-dihydro-2H-[1,3]oxazolo[2,3-a]isoquinolin-5-one?
The canonical SMILES for (3S,10bR)-8,9-dimethoxy-10b-methyl-3-phenyl-3,6-dihydro-2H-[1,3]oxazolo[2,3-a]isoquinolin-5-one is COc1cc2c(cc1OC)[C@@]1(C)OC[C@H](c3ccccc3)N1C(=O)C2.
What is the InChIKey of (3S,10bR)-8,9-dimethoxy-10b-methyl-3-phenyl-3,6-dihydro-2H-[1,3]oxazolo[2,3-a]isoquinolin-5-one?
The InChIKey is HHOJZGLOQHMXOR-OXQOHEQNSA-N. The full InChI is InChI=1S/C20H21NO4/c1-20-15-11-18(24-3)17(23-2)9-14(15)10-19(22)21(20)16(12-25-20)13-7-5-4-6-8-13/h4-9,11,16H,10,12H2,1-3H3/t16-,20-/m1/s1.
What are the key properties of (3S,10bR)-8,9-dimethoxy-10b-methyl-3-phenyl-3,6-dihydro-2H-[1,3]oxazolo[2,3-a]isoquinolin-5-one?
(3S,10bR)-8,9-dimethoxy-10b-methyl-3-phenyl-3,6-dihydro-2H-[1,3]oxazolo[2,3-a]isoquinolin-5-one has a molecular weight of 339.39 g/mol, XLogP of 3.03, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,10bR)-8,9-dimethoxy-10b-methyl-3-phenyl-3,6-dihydro-2H-[1,3]oxazolo[2,3-a]isoquinolin-5-one is sourced from PubChem (CID 10545042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).