(1R,9R,10R)-4-hydroxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-8-one

C17H21NO2 — CID 21457301

IUPAC(1R,9R,10R)-4-hydroxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-8-one
SMILESCN1CC[C@]23CCCC[C@H]2[C@@H]1C(=O)c1ccc(O)cc13
InChIInChI=1S/C17H21NO2/c1-18-9-8-17-7-3-2-4-13(17)15(18)16(20)12-6-5-11(19)10-14(12)17/h5-6,10,13,15,19H,2-4,7-9H2,1H3/t13-,15+,17+/m0/s1
InChIKeyLDVDMWWWDMAYJS-YSVLISHTSA-N
MW271.36 g/mol
LogP2.72
Rot. Bonds

About (1R,9R,10R)-4-hydroxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-8-one

(1R,9R,10R)-4-hydroxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-8-one (PubChem CID 21457301) has the molecular formula C17H21NO2 and a molecular weight of 271.36 g/mol. Its IUPAC name is (1R,9R,10R)-4-hydroxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-8-one.

Molecular Properties

Compound Name(1R,9R,10R)-4-hydroxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-8-one
PubChem CID21457301
Molecular FormulaC17H21NO2
Molecular Weight271.36 g/mol
Exact Mass271.16
IUPAC Name(1R,9R,10R)-4-hydroxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-8-one
SMILESCN1CC[C@]23CCCC[C@H]2[C@@H]1C(=O)c1ccc(O)cc13
InChIInChI=1S/C17H21NO2/c1-18-9-8-17-7-3-2-4-13(17)15(18)16(20)12-6-5-11(19)10-14(12)17/h5-6,10,13,15,19H,2-4,7-9H2,1H3/t13-,15+,17+/m0/s1
InChIKeyLDVDMWWWDMAYJS-YSVLISHTSA-N
XLogP2.72
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1S,9R,10R)-17-(cyclobutylmethyl)-4-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-8-one
CID 15977465
18-(cyclobutylmethyl)-4-hydroxy-18-azatetracyclo[7.6.3.01,10.02,7]octadeca-2(7),3,5-trien-8-one
CID 142899715
(1R,9S,10R)-4-hydroxy-17-(oxolan-2-ylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-8-one
CID 127025528
(1S,9S,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol
CID 5390113
(1R,9S,10R)-17-(3-fluoropropyl)-4-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-8-one;(1R,9S,10R)-4-hydroxy-17-(2-methoxyethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-8-one;(1R,9S,10R)-4-hydroxy-17-(2-phenylethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-8-one
CID 160528939
(1S,9S)-17-(trideuteriomethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol
CID 15972750
(1S,9R,10R)-4-amino-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-8-one
CID 15974132
bis(2,2,3,3,4,4,4-heptafluorobutanoic acid);(1R,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol
CID 87107683
(1S,9S,10R)-17-propyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol
CID 6916720
17-(trideuteriomethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol;2,2,2-trifluoroacetic acid
CID 76973205
azane;bis((1R,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol);bis((1R,9R,10R)-17-methyl-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol);dibromide;dihydrobromide
CID 157401518
(1R,9S,10R)-4-(cyclobutylmethoxy)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-8-one
CID 11153600

Frequently Asked Questions

What is the IUPAC name of (1R,9R,10R)-4-hydroxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-8-one?
The IUPAC name of (1R,9R,10R)-4-hydroxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-8-one (CID 21457301) is (1R,9R,10R)-4-hydroxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-8-one.
What is the SMILES notation for (1R,9R,10R)-4-hydroxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-8-one?
The canonical SMILES for (1R,9R,10R)-4-hydroxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-8-one is CN1CC[C@]23CCCC[C@H]2[C@@H]1C(=O)c1ccc(O)cc13.
What is the InChIKey of (1R,9R,10R)-4-hydroxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-8-one?
The InChIKey is LDVDMWWWDMAYJS-YSVLISHTSA-N. The full InChI is InChI=1S/C17H21NO2/c1-18-9-8-17-7-3-2-4-13(17)15(18)16(20)12-6-5-11(19)10-14(12)17/h5-6,10,13,15,19H,2-4,7-9H2,1H3/t13-,15+,17+/m0/s1.
What are the key properties of (1R,9R,10R)-4-hydroxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-8-one?
(1R,9R,10R)-4-hydroxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-8-one has a molecular weight of 271.36 g/mol, XLogP of 2.72, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9R,10R)-4-hydroxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-8-one is sourced from PubChem (CID 21457301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).