7-methoxy-13,18-dimethyl-17-phenyl-11-oxa-1-azatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8-tetraene

C26H31NO2 — CID 170229443

IUPAC7-methoxy-13,18-dimethyl-17-phenyl-11-oxa-1-azatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8-tetraene
SMILESCOc1ccc2oc3c(c2c1)CCN1CC(CC3C)CC(c2ccccc2)C1C
InChIInChI=1S/C26H31NO2/c1-17-13-19-14-23(20-7-5-4-6-8-20)18(2)27(16-19)12-11-22-24-15-21(28-3)9-10-25(24)29-26(17)22/h4-10,15,17-19,23H,11-14,16H2,1-3H3
InChIKeyWJOOEBUXQVPFBE-UHFFFAOYSA-N
MW389.54 g/mol
LogP5.99
Rot. Bonds2

About 7-methoxy-13,18-dimethyl-17-phenyl-11-oxa-1-azatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8-tetraene

7-methoxy-13,18-dimethyl-17-phenyl-11-oxa-1-azatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8-tetraene (PubChem CID 170229443) has the molecular formula C26H31NO2 and a molecular weight of 389.54 g/mol. Its IUPAC name is 7-methoxy-13,18-dimethyl-17-phenyl-11-oxa-1-azatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8-tetraene.

Molecular Properties

Compound Name7-methoxy-13,18-dimethyl-17-phenyl-11-oxa-1-azatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8-tetraene
PubChem CID170229443
Molecular FormulaC26H31NO2
Molecular Weight389.54 g/mol
Exact Mass389.24
IUPAC Name7-methoxy-13,18-dimethyl-17-phenyl-11-oxa-1-azatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8-tetraene
SMILESCOc1ccc2oc3c(c2c1)CCN1CC(CC3C)CC(c2ccccc2)C1C
InChIInChI=1S/C26H31NO2/c1-17-13-19-14-23(20-7-5-4-6-8-20)18(2)27(16-19)12-11-22-24-15-21(28-3)9-10-25(24)29-26(17)22/h4-10,15,17-19,23H,11-14,16H2,1-3H3
InChIKeyWJOOEBUXQVPFBE-UHFFFAOYSA-N
XLogP5.99
TPSA25.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.54
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(1R,15R)-7-methoxy-3-oxa-13-azapentacyclo[13.2.1.02,10.04,9.013,17]octadeca-2(10),4(9),5,7-tetraen-14-yl]methanol
CID 176797433
(1R,15R,17S,18S)-17-ethyl-3-oxa-13-azapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene
CID 122225312
9-methoxy-3,4-dimethyl-1,2,4,5-tetrahydro-[1]benzofuro[2,3-d]azepine
CID 164872528
9-methoxy-2-methyl-2,3,4,4a,5,6,7,12b-octahydro-1H-[1]benzofuro[3,2-d][1]benzazepine
CID 145090177
(1R,15S)-17-propyl-3-oxa-13-azapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol
CID 171470294
(3S,4R)-1-(5-methoxy-3-methyl-1-benzofuran-2-carbonyl)-4-phenylpyrrolidine-3-carboxylic acid
CID 167913034
3-oxa-13-azapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol
CID 121371791
(6R)-2-methoxy-6-methyl-10-methylidene-9-propan-2-ylidene-7,8-dihydro-6H-cyclohepta[b][1]benzofuran
CID 11369566
7-methoxy-2-methyl-1,3,4,5-tetrahydro-[1]benzofuro[2,3-c]azepine
CID 164872530
(1R,15S,16S)-7-methoxy-16,17-dimethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene
CID 126489455
2-(10-ethyl-7-methyl-3-azatricyclo[6.3.1.03,9]dodec-6-en-6-yl)-4-methoxyaniline
CID 123348026
3-ethoxy-4-oxo-2-(2-phenylcyclopropyl)chromene-6-carboxylic acid
CID 12704802

Frequently Asked Questions

What is the IUPAC name of 7-methoxy-13,18-dimethyl-17-phenyl-11-oxa-1-azatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8-tetraene?
The IUPAC name of 7-methoxy-13,18-dimethyl-17-phenyl-11-oxa-1-azatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8-tetraene (CID 170229443) is 7-methoxy-13,18-dimethyl-17-phenyl-11-oxa-1-azatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8-tetraene.
What is the SMILES notation for 7-methoxy-13,18-dimethyl-17-phenyl-11-oxa-1-azatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8-tetraene?
The canonical SMILES for 7-methoxy-13,18-dimethyl-17-phenyl-11-oxa-1-azatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8-tetraene is COc1ccc2oc3c(c2c1)CCN1CC(CC3C)CC(c2ccccc2)C1C.
What is the InChIKey of 7-methoxy-13,18-dimethyl-17-phenyl-11-oxa-1-azatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8-tetraene?
The InChIKey is WJOOEBUXQVPFBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31NO2/c1-17-13-19-14-23(20-7-5-4-6-8-20)18(2)27(16-19)12-11-22-24-15-21(28-3)9-10-25(24)29-26(17)22/h4-10,15,17-19,23H,11-14,16H2,1-3H3.
What are the key properties of 7-methoxy-13,18-dimethyl-17-phenyl-11-oxa-1-azatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8-tetraene?
7-methoxy-13,18-dimethyl-17-phenyl-11-oxa-1-azatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8-tetraene has a molecular weight of 389.54 g/mol, XLogP of 5.99, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-13,18-dimethyl-17-phenyl-11-oxa-1-azatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8-tetraene is sourced from PubChem (CID 170229443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).