(1S,13R)-4,5-dimethoxy-14-oxa-10-azatetracyclo[8.6.0.01,13.02,7]hexadeca-2,4,6-triene-11,15-dione

C16H17NO5 — CID 11808847

IUPAC(1S,13R)-4,5-dimethoxy-14-oxa-10-azatetracyclo[8.6.0.01,13.02,7]hexadeca-2,4,6-triene-11,15-dione
SMILESCOc1cc2c(cc1OC)[C@@]13CC(=O)O[C@@H]1CC(=O)N3CC2
InChIInChI=1S/C16H17NO5/c1-20-11-5-9-3-4-17-14(18)7-13-16(17,8-15(19)22-13)10(9)6-12(11)21-2/h5-6,13H,3-4,7-8H2,1-2H3/t13-,16+/m1/s1
InChIKeyBJYCNKKKULLUBK-CJNGLKHVSA-N
MW303.31 g/mol
LogP1.00
Rot. Bonds2

About (1S,13R)-4,5-dimethoxy-14-oxa-10-azatetracyclo[8.6.0.01,13.02,7]hexadeca-2,4,6-triene-11,15-dione

(1S,13R)-4,5-dimethoxy-14-oxa-10-azatetracyclo[8.6.0.01,13.02,7]hexadeca-2,4,6-triene-11,15-dione (PubChem CID 11808847) has the molecular formula C16H17NO5 and a molecular weight of 303.31 g/mol. Its IUPAC name is (1S,13R)-4,5-dimethoxy-14-oxa-10-azatetracyclo[8.6.0.01,13.02,7]hexadeca-2,4,6-triene-11,15-dione.

Molecular Properties

Compound Name(1S,13R)-4,5-dimethoxy-14-oxa-10-azatetracyclo[8.6.0.01,13.02,7]hexadeca-2,4,6-triene-11,15-dione
PubChem CID11808847
Molecular FormulaC16H17NO5
Molecular Weight303.31 g/mol
Exact Mass303.11
IUPAC Name(1S,13R)-4,5-dimethoxy-14-oxa-10-azatetracyclo[8.6.0.01,13.02,7]hexadeca-2,4,6-triene-11,15-dione
SMILESCOc1cc2c(cc1OC)[C@@]13CC(=O)O[C@@H]1CC(=O)N3CC2
InChIInChI=1S/C16H17NO5/c1-20-11-5-9-3-4-17-14(18)7-13-16(17,8-15(19)22-13)10(9)6-12(11)21-2/h5-6,13H,3-4,7-8H2,1-2H3/t13-,16+/m1/s1
InChIKeyBJYCNKKKULLUBK-CJNGLKHVSA-N
XLogP1.00
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.31
LogP ≤ 51.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1S,13R)-4,5-dimethoxy-14-oxa-10-azatetracyclo[8.6.0.01,13.02,7]hexadeca-2,4,6-triene-11,15-dione with MolForge

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Related Compounds

14-(aminomethyl)-4,5-dimethoxy-15-methyl-10-azatetracyclo[8.6.0.01,13.02,7]hexadeca-2,4,6-trien-11-one
CID 78161966
8,9-dimethoxy-10b-methyl-1,2,5,6-tetrahydropyrrolo[2,1-a]isoquinolin-3-one
CID 15834177
(1R,14S,15R,16S)-15-(aminomethyl)-4,5-dimethoxy-16-methyl-11-azatetracyclo[9.6.0.01,14.02,7]heptadeca-2,4,6-trien-12-one
CID 71730310
1,1-dichloro-9b-(1-chloroethyl)-7,8-dimethoxy-4,5-dihydroazeto[2,1-a]isoquinolin-2-one
CID 11793180
4,5,16,17-tetramethoxy-12,24-diphenyl-10,12,22,24-tetrazahexacyclo[11.11.0.01,10.02,7.013,22.014,19]tetracosa-2,4,6,14,16,18-hexaene-11,23-dione
CID 101079633
(1S,16S,19S)-19-hydroxy-5,7-dioxa-13-azapentacyclo[11.7.0.01,16.02,10.04,8]icosa-2,4(8),9-trien-14-one
CID 11748617
methyl 11,12-dimethoxy-3,6-dioxo-1,2,4,5,8,9-hexahydroindolo[7a,1-a]isoquinoline-4a-carboxylate
CID 11632164
(1S,16S)-5,7-dioxa-13-azapentacyclo[11.7.0.01,16.02,10.04,8]icosa-2,4(8),9-trien-14-one
CID 10957069
10b-butyl-8,9-dimethoxy-1,1,2-trimethyl-5,6-dihydroimidazo[5,1-a]isoquinolin-3-one
CID 102001951
(12S)-1-(1,3-benzodioxol-5-ylmethyl)-4,5-dimethoxy-10,16-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6-triene-11,17-dione
CID 102208533
1,2-bis(3,4-dimethoxyphenyl)-10b-hydroxy-8,9-dimethoxy-5,6-dihydropyrrolo[2,1-a]isoquinolin-3-one
CID 102406939
(1S,10bS)-8,9-dimethoxy-1,10b-dimethyl-1-pyridin-3-yl-5,6-dihydro-[1,3]oxazolo[4,3-a]isoquinolin-3-one
CID 7327784

Frequently Asked Questions

What is the IUPAC name of (1S,13R)-4,5-dimethoxy-14-oxa-10-azatetracyclo[8.6.0.01,13.02,7]hexadeca-2,4,6-triene-11,15-dione?
The IUPAC name of (1S,13R)-4,5-dimethoxy-14-oxa-10-azatetracyclo[8.6.0.01,13.02,7]hexadeca-2,4,6-triene-11,15-dione (CID 11808847) is (1S,13R)-4,5-dimethoxy-14-oxa-10-azatetracyclo[8.6.0.01,13.02,7]hexadeca-2,4,6-triene-11,15-dione.
What is the SMILES notation for (1S,13R)-4,5-dimethoxy-14-oxa-10-azatetracyclo[8.6.0.01,13.02,7]hexadeca-2,4,6-triene-11,15-dione?
The canonical SMILES for (1S,13R)-4,5-dimethoxy-14-oxa-10-azatetracyclo[8.6.0.01,13.02,7]hexadeca-2,4,6-triene-11,15-dione is COc1cc2c(cc1OC)[C@@]13CC(=O)O[C@@H]1CC(=O)N3CC2.
What is the InChIKey of (1S,13R)-4,5-dimethoxy-14-oxa-10-azatetracyclo[8.6.0.01,13.02,7]hexadeca-2,4,6-triene-11,15-dione?
The InChIKey is BJYCNKKKULLUBK-CJNGLKHVSA-N. The full InChI is InChI=1S/C16H17NO5/c1-20-11-5-9-3-4-17-14(18)7-13-16(17,8-15(19)22-13)10(9)6-12(11)21-2/h5-6,13H,3-4,7-8H2,1-2H3/t13-,16+/m1/s1.
What are the key properties of (1S,13R)-4,5-dimethoxy-14-oxa-10-azatetracyclo[8.6.0.01,13.02,7]hexadeca-2,4,6-triene-11,15-dione?
(1S,13R)-4,5-dimethoxy-14-oxa-10-azatetracyclo[8.6.0.01,13.02,7]hexadeca-2,4,6-triene-11,15-dione has a molecular weight of 303.31 g/mol, XLogP of 1.00, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,13R)-4,5-dimethoxy-14-oxa-10-azatetracyclo[8.6.0.01,13.02,7]hexadeca-2,4,6-triene-11,15-dione is sourced from PubChem (CID 11808847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).