(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

C18H21NO4 — CID 7078071

IUPAC(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
SMILESCOc1cc2c(cc1OC)[C@H]1CCC3=C([C@H](C)OC3=O)N1CC2
InChIInChI=1S/C18H21NO4/c1-10-17-12(18(20)23-10)4-5-14-13-9-16(22-3)15(21-2)8-11(13)6-7-19(14)17/h8-10,14H,4-7H2,1-3H3/t10-,14+/m0/s1
InChIKeyBTYBADZGKGWDHC-IINYFYTJSA-N
MW315.37 g/mol
LogP2.60
Rot. Bonds2

About (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

(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 (PubChem CID 7078071) has the molecular formula C18H21NO4 and a molecular weight of 315.37 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID7078071
Molecular FormulaC18H21NO4
Molecular Weight315.37 g/mol
Exact Mass315.15
IUPAC Name(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
SMILESCOc1cc2c(cc1OC)[C@H]1CCC3=C([C@H](C)OC3=O)N1CC2
InChIInChI=1S/C18H21NO4/c1-10-17-12(18(20)23-10)4-5-14-13-9-16(22-3)15(21-2)8-11(13)6-7-19(14)17/h8-10,14H,4-7H2,1-3H3/t10-,14+/m0/s1
InChIKeyBTYBADZGKGWDHC-IINYFYTJSA-N
XLogP2.60
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

(1S,12S)-12-methyl-13-oxa-10-azatetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6,11(15)-tetraen-14-one
CID 7091393
9,10-dimethoxy-3,3-dimethyl-4,6,7,11b,12,13-hexahydro-2H-isoquinolino[2,1-a]quinolin-1-one
CID 3703210
(13aR)-2,3-dimethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one
CID 821470
9,10-dimethoxy-1,6,7,11b-tetrahydrobenzo[a]quinolizine-2,4-dione
CID 3379225
(11bS)-9,10-dimethoxy-4-methyl-1,6,7,11b-tetrahydrobenzo[a]quinolizin-2-one
CID 933599
(1S,12R)-5-methoxy-12-methyl-13-oxa-10-azatetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5,11(15)-tetraene-14,16-dione
CID 933517
6-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2H-1,2,4-triazine-3,5-dione
CID 3845070
(1S,11R)-4,5-dimethoxy-10,15-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6-trien-16-one
CID 10990303
(11bS)-9,10-dimethoxy-3-methyl-1,2,6,7,11b,12-hexahydroisoquinolino[2,1-a]quinolin-13-one
CID 95560155
11,12-dimethoxy-5-methyl-9,13b-dihydro-8H-isoquinolino[2,1-c]quinazolin-6-one
CID 155805893
methyl (1S,11bR)-9,10-dimethoxy-4-oxo-1,2,3,6,7,11b-hexahydrobenzo[a]quinolizine-1-carboxylate
CID 15267630
9,10-dimethoxy-12-methyl-1,2,3,4,6,7,11b,12-octahydroisoquinolino[2,1-a]quinolin-13-one
CID 131880160

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cc2c(cc1OC)[C@H]1CCC3=C([C@H](C)OC3=O)N1CC2.
What is the InChIKey of (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?
The InChIKey is BTYBADZGKGWDHC-IINYFYTJSA-N. The full InChI is InChI=1S/C18H21NO4/c1-10-17-12(18(20)23-10)4-5-14-13-9-16(22-3)15(21-2)8-11(13)6-7-19(14)17/h8-10,14H,4-7H2,1-3H3/t10-,14+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 315.37 g/mol, XLogP of 2.60, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 7078071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).