(1S,12S,13S,16R)-13-butyl-13-ethoxy-11,14-dioxa-10-azatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6-trien-15-one

C19H25NO4 — CID 10426831

IUPAC(1S,12S,13S,16R)-13-butyl-13-ethoxy-11,14-dioxa-10-azatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6-trien-15-one
SMILESCCCC[C@]1(OCC)OC(=O)[C@@H]2[C@H]3c4ccccc4CCN3O[C@@H]21
InChIInChI=1S/C19H25NO4/c1-3-5-11-19(22-4-2)17-15(18(21)23-19)16-14-9-7-6-8-13(14)10-12-20(16)24-17/h6-9,15-17H,3-5,10-12H2,1-2H3/t15-,16-,17+,19+/m1/s1
InChIKeyOUVJFCKAODAODQ-VXNCWWDNSA-N
MW331.41 g/mol
LogP3.00
Rot. Bonds5

About (1S,12S,13S,16R)-13-butyl-13-ethoxy-11,14-dioxa-10-azatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6-trien-15-one

(1S,12S,13S,16R)-13-butyl-13-ethoxy-11,14-dioxa-10-azatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6-trien-15-one (PubChem CID 10426831) has the molecular formula C19H25NO4 and a molecular weight of 331.41 g/mol. Its IUPAC name is (1S,12S,13S,16R)-13-butyl-13-ethoxy-11,14-dioxa-10-azatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6-trien-15-one.

Molecular Properties

Compound Name(1S,12S,13S,16R)-13-butyl-13-ethoxy-11,14-dioxa-10-azatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6-trien-15-one
PubChem CID10426831
Molecular FormulaC19H25NO4
Molecular Weight331.41 g/mol
Exact Mass331.18
IUPAC Name(1S,12S,13S,16R)-13-butyl-13-ethoxy-11,14-dioxa-10-azatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6-trien-15-one
SMILESCCCC[C@]1(OCC)OC(=O)[C@@H]2[C@H]3c4ccccc4CCN3O[C@@H]21
InChIInChI=1S/C19H25NO4/c1-3-5-11-19(22-4-2)17-15(18(21)23-19)16-14-9-7-6-8-13(14)10-12-20(16)24-17/h6-9,15-17H,3-5,10-12H2,1-2H3/t15-,16-,17+,19+/m1/s1
InChIKeyOUVJFCKAODAODQ-VXNCWWDNSA-N
XLogP3.00
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.41
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1S,12S,13S,16R)-13-butyl-13-ethoxy-11,14-dioxa-10-azatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6-trien-15-one with MolForge

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Related Compounds

ethyl 1-tert-butyl-2-oxo-6,10b-dihydro-5H-[1,2]oxazolo[3,2-a]isoquinoline-1-carboxylate
CID 13836658
ethyl (1R,2R,10bS)-2-fluoro-2-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentyl)-1,5,6,10b-tetrahydro-[1,2]oxazolo[3,2-a]isoquinoline-1-carboxylate
CID 101139268
ethyl (1R,2R,10bR)-2-fluoro-2-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentyl)-1,5,6,10b-tetrahydro-[1,2]oxazolo[3,2-a]isoquinoline-1-carboxylate
CID 101139271
2-(methoxycarbonyl)-1,5,6,10b-tetrahydro-2H-isoxazolo[3,2-a]isoquinoline-1-carboxylic acid
CID 45034176
(1R,2S)-2-methoxycarbonyl-2,5,6,10b-tetrahydro-1H-[1,2]oxazolo[3,2-a]isoquinoline-1-carboxylate
CID 145921412
(1R,2R,9R)-7-benzyl-8,13-dioxa-7-azoniatricyclo[7.5.0.02,7]tetradecan-14-one bromide
CID 11485849
dimethyl 1,5,6,10b-tetrahydro-2H-isoxazolo[3,2-a]isoquinoline-1,2-dicarboxylate
CID 171976834
[(1R,2R,9S,10S)-7-benzyl-14-oxo-8,13-dioxa-7-azoniatricyclo[7.5.0.02,7]tetradecan-10-yl] acetate bromide
CID 11408040
[(1R,2R,9S,10S)-7-benzyl-14-oxo-8,13-dioxa-7-azoniatricyclo[7.5.0.02,7]tetradecan-10-yl] acetate
CID 11408041
[(1R,2R,8S,9S)-6-benzyl-13-oxo-7,12-dioxa-6-azoniatricyclo[6.5.0.02,6]tridecan-9-yl] acetate bromide
CID 11418883
[(1R,2R,8S,9S)-6-benzyl-13-oxo-7,12-dioxa-6-azoniatricyclo[6.5.0.02,6]tridecan-9-yl] acetate
CID 11418884
(1R,2R,9R)-7-benzyl-8,13-dioxa-7-azoniatricyclo[7.5.0.02,7]tetradecan-14-one
CID 11485850

Frequently Asked Questions

What is the IUPAC name of (1S,12S,13S,16R)-13-butyl-13-ethoxy-11,14-dioxa-10-azatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6-trien-15-one?
The IUPAC name of (1S,12S,13S,16R)-13-butyl-13-ethoxy-11,14-dioxa-10-azatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6-trien-15-one (CID 10426831) is (1S,12S,13S,16R)-13-butyl-13-ethoxy-11,14-dioxa-10-azatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6-trien-15-one.
What is the SMILES notation for (1S,12S,13S,16R)-13-butyl-13-ethoxy-11,14-dioxa-10-azatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6-trien-15-one?
The canonical SMILES for (1S,12S,13S,16R)-13-butyl-13-ethoxy-11,14-dioxa-10-azatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6-trien-15-one is CCCC[C@]1(OCC)OC(=O)[C@@H]2[C@H]3c4ccccc4CCN3O[C@@H]21.
What is the InChIKey of (1S,12S,13S,16R)-13-butyl-13-ethoxy-11,14-dioxa-10-azatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6-trien-15-one?
The InChIKey is OUVJFCKAODAODQ-VXNCWWDNSA-N. The full InChI is InChI=1S/C19H25NO4/c1-3-5-11-19(22-4-2)17-15(18(21)23-19)16-14-9-7-6-8-13(14)10-12-20(16)24-17/h6-9,15-17H,3-5,10-12H2,1-2H3/t15-,16-,17+,19+/m1/s1.
What are the key properties of (1S,12S,13S,16R)-13-butyl-13-ethoxy-11,14-dioxa-10-azatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6-trien-15-one?
(1S,12S,13S,16R)-13-butyl-13-ethoxy-11,14-dioxa-10-azatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6-trien-15-one has a molecular weight of 331.41 g/mol, XLogP of 3.00, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,12S,13S,16R)-13-butyl-13-ethoxy-11,14-dioxa-10-azatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6-trien-15-one is sourced from PubChem (CID 10426831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).