(1S,9R,10R)-6-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-14-one;hydrate

C16H21NO3 — CID 141061955

IUPAC(1S,9R,10R)-6-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-14-one;hydrate
SMILESO.O=C1CCC[C@H]2[C@H]3Cc4c(O)cccc4[C@@]12CCN3
InChIInChI=1S/C16H19NO2.H2O/c18-14-5-1-3-11-10(14)9-13-12-4-2-6-15(19)16(11,12)7-8-17-13;/h1,3,5,12-13,17-18H,2,4,6-9H2;1H2/t12-,13+,16+;/m0./s1
InChIKeyXGULRUANLSFQBY-ROHNBLDBSA-N
MW275.35 g/mol
LogP1.09
Rot. Bonds

About (1S,9R,10R)-6-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-14-one;hydrate

(1S,9R,10R)-6-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-14-one;hydrate (PubChem CID 141061955) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is (1S,9R,10R)-6-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-14-one;hydrate.

Molecular Properties

Compound Name(1S,9R,10R)-6-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-14-one;hydrate
PubChem CID141061955
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name(1S,9R,10R)-6-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-14-one;hydrate
SMILESO.O=C1CCC[C@H]2[C@H]3Cc4c(O)cccc4[C@@]12CCN3
InChIInChI=1S/C16H19NO2.H2O/c18-14-5-1-3-11-10(14)9-13-12-4-2-6-15(19)16(11,12)7-8-17-13;/h1,3,5,12-13,17-18H,2,4,6-9H2;1H2/t12-,13+,16+;/m0./s1
InChIKeyXGULRUANLSFQBY-ROHNBLDBSA-N
XLogP1.09
TPSA80.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (1S,9R,10R)-6-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-14-one;hydrate with MolForge

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Related Compounds

(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-6-ol
CID 54327511
(1S,9R,10R,13R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-6,13-diol
CID 141386502
(1S,9R,10R,13S)-13-(methylamino)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-6-ol
CID 90870697
(1S,9R,10R)-4-hydroxy-3-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,14-dione
CID 67296605
(4aR,10aS)-1,2,3,4,4a,5,10,10a-octahydrobenzo[g]quinolin-9-ol
CID 14879705
[(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-6-yl]methanesulfonic acid
CID 141461183
(9S)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-6-ol
CID 67456029
(3aR,9aR)-3a,4,4-trimethyl-2,3,9,9a-tetrahydro-1H-benzo[f]indol-8-ol;hydrobromide
CID 69338364
(1S,9R,10R)-4-acetyl-6-hydroxy-17-oxido-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-14-one
CID 141351271
(1S,9R,10R)-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-6-sulfinate
CID 174694724
(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene;hydrate;hydrochloride
CID 141299651
(4R,7aR,12bS)-9-hydroxy-2,3,4,4a,5,6,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 59808648

Frequently Asked Questions

What is the IUPAC name of (1S,9R,10R)-6-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-14-one;hydrate?
The IUPAC name of (1S,9R,10R)-6-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-14-one;hydrate (CID 141061955) is (1S,9R,10R)-6-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-14-one;hydrate.
What is the SMILES notation for (1S,9R,10R)-6-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-14-one;hydrate?
The canonical SMILES for (1S,9R,10R)-6-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-14-one;hydrate is O.O=C1CCC[C@H]2[C@H]3Cc4c(O)cccc4[C@@]12CCN3.
What is the InChIKey of (1S,9R,10R)-6-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-14-one;hydrate?
The InChIKey is XGULRUANLSFQBY-ROHNBLDBSA-N. The full InChI is InChI=1S/C16H19NO2.H2O/c18-14-5-1-3-11-10(14)9-13-12-4-2-6-15(19)16(11,12)7-8-17-13;/h1,3,5,12-13,17-18H,2,4,6-9H2;1H2/t12-,13+,16+;/m0./s1.
What are the key properties of (1S,9R,10R)-6-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-14-one;hydrate?
(1S,9R,10R)-6-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-14-one;hydrate has a molecular weight of 275.35 g/mol, XLogP of 1.09, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R,10R)-6-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-14-one;hydrate is sourced from PubChem (CID 141061955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).