1-[(1R,10S,13S)-6-methoxy-15-azatetracyclo[8.6.0.01,13.04,9]hexadeca-4(9),5,7-trien-15-yl]ethanone

C18H23NO2 — CID 59678876

IUPAC1-[(1R,10S,13S)-6-methoxy-15-azatetracyclo[8.6.0.01,13.04,9]hexadeca-4(9),5,7-trien-15-yl]ethanone
SMILESCOc1ccc2c(c1)CC[C@]13CN(C(C)=O)C[C@H]1CC[C@@H]23
InChIInChI=1S/C18H23NO2/c1-12(20)19-10-14-3-6-17-16-5-4-15(21-2)9-13(16)7-8-18(14,17)11-19/h4-5,9,14,17H,3,6-8,10-11H2,1-2H3/t14-,17+,18+/m1/s1
InChIKeyBEJJTGJQNLUGBI-JLSDUUJJSA-N
MW285.39 g/mol
LogP2.98
Rot. Bonds1

About 1-[(1R,10S,13S)-6-methoxy-15-azatetracyclo[8.6.0.01,13.04,9]hexadeca-4(9),5,7-trien-15-yl]ethanone

1-[(1R,10S,13S)-6-methoxy-15-azatetracyclo[8.6.0.01,13.04,9]hexadeca-4(9),5,7-trien-15-yl]ethanone (PubChem CID 59678876) has the molecular formula C18H23NO2 and a molecular weight of 285.39 g/mol. Its IUPAC name is 1-[(1R,10S,13S)-6-methoxy-15-azatetracyclo[8.6.0.01,13.04,9]hexadeca-4(9),5,7-trien-15-yl]ethanone.

Molecular Properties

Compound Name1-[(1R,10S,13S)-6-methoxy-15-azatetracyclo[8.6.0.01,13.04,9]hexadeca-4(9),5,7-trien-15-yl]ethanone
PubChem CID59678876
Molecular FormulaC18H23NO2
Molecular Weight285.39 g/mol
Exact Mass285.17
IUPAC Name1-[(1R,10S,13S)-6-methoxy-15-azatetracyclo[8.6.0.01,13.04,9]hexadeca-4(9),5,7-trien-15-yl]ethanone
SMILESCOc1ccc2c(c1)CC[C@]13CN(C(C)=O)C[C@H]1CC[C@@H]23
InChIInChI=1S/C18H23NO2/c1-12(20)19-10-14-3-6-17-16-5-4-15(21-2)9-13(16)7-8-18(14,17)11-19/h4-5,9,14,17H,3,6-8,10-11H2,1-2H3/t14-,17+,18+/m1/s1
InChIKeyBEJJTGJQNLUGBI-JLSDUUJJSA-N
XLogP2.98
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-[(1R,10S,13S)-6-methoxy-15-azatetracyclo[8.6.0.01,13.04,9]hexadeca-4(9),5,7-trien-15-yl]ethanone with MolForge

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Related Compounds

1-(6-methoxy-15-azatetracyclo[8.6.0.01,13.04,9]hexadeca-4(9),5,7-trien-15-yl)ethanone
CID 67423549
1-(6-phenylmethoxy-15-azatetracyclo[8.6.0.01,13.04,9]hexadeca-4(9),5,7-trien-15-yl)ethanone
CID 67423006
lithium (3S,3aR,9bR)-7-methoxy-3a-methyl-1,2,3,4,5,9b-hexahydrocyclopenta[a]naphthalen-3-olate
CID 134982320
cyclopentyl-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methanone
CID 135117415
2-methoxy-6,6-dimethyl-4b,5,7,8,9,10-hexahydrophenanthrene-8a-carboxylic acid
CID 23883076
(4bS,8aS)-2-methoxy-6,6-dimethyl-4b,5,7,8,9,10-hexahydrophenanthrene-8a-carboxylate
CID 9437111
methyl 6,13-dimethoxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-2-carboxylate
CID 83985276
1-(4-cyclopentylpiperazin-1-yl)ethanone;7-methoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepine
CID 143540790
(2S)-2-[(1S)-5-methoxy-2,3-dihydro-1H-inden-1-yl]propanoic acid;(2R)-2-[(1R)-5-methoxy-2,3-dihydro-1H-inden-1-yl]propanoic acid
CID 160877367
1-[1-(3,5-dimethoxyphenyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 11210018
1-[(3S)-3-hydroxy-3-(7-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]ethanone
CID 129486694
(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-(oxolan-3-yl)methanone
CID 135104833

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,10S,13S)-6-methoxy-15-azatetracyclo[8.6.0.01,13.04,9]hexadeca-4(9),5,7-trien-15-yl]ethanone?
The IUPAC name of 1-[(1R,10S,13S)-6-methoxy-15-azatetracyclo[8.6.0.01,13.04,9]hexadeca-4(9),5,7-trien-15-yl]ethanone (CID 59678876) is 1-[(1R,10S,13S)-6-methoxy-15-azatetracyclo[8.6.0.01,13.04,9]hexadeca-4(9),5,7-trien-15-yl]ethanone.
What is the SMILES notation for 1-[(1R,10S,13S)-6-methoxy-15-azatetracyclo[8.6.0.01,13.04,9]hexadeca-4(9),5,7-trien-15-yl]ethanone?
The canonical SMILES for 1-[(1R,10S,13S)-6-methoxy-15-azatetracyclo[8.6.0.01,13.04,9]hexadeca-4(9),5,7-trien-15-yl]ethanone is COc1ccc2c(c1)CC[C@]13CN(C(C)=O)C[C@H]1CC[C@@H]23.
What is the InChIKey of 1-[(1R,10S,13S)-6-methoxy-15-azatetracyclo[8.6.0.01,13.04,9]hexadeca-4(9),5,7-trien-15-yl]ethanone?
The InChIKey is BEJJTGJQNLUGBI-JLSDUUJJSA-N. The full InChI is InChI=1S/C18H23NO2/c1-12(20)19-10-14-3-6-17-16-5-4-15(21-2)9-13(16)7-8-18(14,17)11-19/h4-5,9,14,17H,3,6-8,10-11H2,1-2H3/t14-,17+,18+/m1/s1.
What are the key properties of 1-[(1R,10S,13S)-6-methoxy-15-azatetracyclo[8.6.0.01,13.04,9]hexadeca-4(9),5,7-trien-15-yl]ethanone?
1-[(1R,10S,13S)-6-methoxy-15-azatetracyclo[8.6.0.01,13.04,9]hexadeca-4(9),5,7-trien-15-yl]ethanone has a molecular weight of 285.39 g/mol, XLogP of 2.98, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,10S,13S)-6-methoxy-15-azatetracyclo[8.6.0.01,13.04,9]hexadeca-4(9),5,7-trien-15-yl]ethanone is sourced from PubChem (CID 59678876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).