(1S,11R)-4,5-dimethoxy-10,15-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6-trien-16-one

C17H22N2O3 — CID 10990303

IUPAC(1S,11R)-4,5-dimethoxy-10,15-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6-trien-16-one
SMILESCOc1cc2c(cc1OC)[C@@H]1CC(=O)N3CCC[C@@H]3N1CC2
InChIInChI=1S/C17H22N2O3/c1-21-14-8-11-5-7-18-13(12(11)9-15(14)22-2)10-17(20)19-6-3-4-16(18)19/h8-9,13,16H,3-7,10H2,1-2H3/t13-,16+/m0/s1
InChIKeyRJKLJBXTFIACDJ-XJKSGUPXSA-N
MW302.37 g/mol
LogP1.96
Rot. Bonds2

About (1S,11R)-4,5-dimethoxy-10,15-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6-trien-16-one

(1S,11R)-4,5-dimethoxy-10,15-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6-trien-16-one (PubChem CID 10990303) has the molecular formula C17H22N2O3 and a molecular weight of 302.37 g/mol. Its IUPAC name is (1S,11R)-4,5-dimethoxy-10,15-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6-trien-16-one.

Molecular Properties

Compound Name(1S,11R)-4,5-dimethoxy-10,15-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6-trien-16-one
PubChem CID10990303
Molecular FormulaC17H22N2O3
Molecular Weight302.37 g/mol
Exact Mass302.16
IUPAC Name(1S,11R)-4,5-dimethoxy-10,15-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6-trien-16-one
SMILESCOc1cc2c(cc1OC)[C@@H]1CC(=O)N3CCC[C@@H]3N1CC2
InChIInChI=1S/C17H22N2O3/c1-21-14-8-11-5-7-18-13(12(11)9-15(14)22-2)10-17(20)19-6-3-4-16(18)19/h8-9,13,16H,3-7,10H2,1-2H3/t13-,16+/m0/s1
InChIKeyRJKLJBXTFIACDJ-XJKSGUPXSA-N
XLogP1.96
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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(11bS)-9,10-dimethoxy-4-methyl-1,6,7,11b-tetrahydrobenzo[a]quinolizin-2-one
CID 933599
(13aR)-2,3-dimethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one
CID 821470
1-(6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)azepan-2-one
CID 67904387
(3S)-3-[(1R)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-1-(4-methylphenyl)pyrrolidine-2,5-dione
CID 7660211
(1R,12S)-4,5-dimethoxy-12-methyl-13-oxa-10-azatetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6,11(15)-tetraen-14-one
CID 7078071
(11bS)-9,10-dimethoxy-3-methyl-1,2,6,7,11b,12-hexahydroisoquinolino[2,1-a]quinolin-13-one
CID 95560155
(1R)-4,5-dimethoxy-15-methyl-10,14,15-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,12(16),13-pentaen-11-one
CID 1481776
methyl (6S,11bR)-9,10-dimethoxy-4-oxo-1,2,3,6,7,11b-hexahydrobenzo[a]quinolizine-6-carboxylate
CID 102029199
(3S,11bS)-3-[4-(fluoromethyl)-2-oxopyrrolidin-1-yl]-9,10-dimethoxy-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one
CID 66726063
9,10-dimethoxy-3,3-dimethyl-4,6,7,11b,12,13-hexahydro-2H-isoquinolino[2,1-a]quinolin-1-one
CID 3703210
11-hydroxy-2,3,9,10-tetramethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one
CID 44606417

Frequently Asked Questions

What is the IUPAC name of (1S,11R)-4,5-dimethoxy-10,15-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6-trien-16-one?
The IUPAC name of (1S,11R)-4,5-dimethoxy-10,15-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6-trien-16-one (CID 10990303) is (1S,11R)-4,5-dimethoxy-10,15-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6-trien-16-one.
What is the SMILES notation for (1S,11R)-4,5-dimethoxy-10,15-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6-trien-16-one?
The canonical SMILES for (1S,11R)-4,5-dimethoxy-10,15-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6-trien-16-one is COc1cc2c(cc1OC)[C@@H]1CC(=O)N3CCC[C@@H]3N1CC2.
What is the InChIKey of (1S,11R)-4,5-dimethoxy-10,15-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6-trien-16-one?
The InChIKey is RJKLJBXTFIACDJ-XJKSGUPXSA-N. The full InChI is InChI=1S/C17H22N2O3/c1-21-14-8-11-5-7-18-13(12(11)9-15(14)22-2)10-17(20)19-6-3-4-16(18)19/h8-9,13,16H,3-7,10H2,1-2H3/t13-,16+/m0/s1.
What are the key properties of (1S,11R)-4,5-dimethoxy-10,15-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6-trien-16-one?
(1S,11R)-4,5-dimethoxy-10,15-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6-trien-16-one has a molecular weight of 302.37 g/mol, XLogP of 1.96, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,11R)-4,5-dimethoxy-10,15-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6-trien-16-one is sourced from PubChem (CID 10990303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).