(1S,9R,10R)-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-6-sulfinate

C16H18NO3S- — CID 174694724

IUPAC(1S,9R,10R)-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-6-sulfinate
SMILESO=C1CC[C@H]2[C@H]3Cc4c(S(=O)[O-])cccc4[C@@]2(CCN3)C1
InChIInChI=1S/C16H19NO3S/c18-10-4-5-13-14-8-11-12(2-1-3-15(11)21(19)20)16(13,9-10)6-7-17-14/h1-3,13-14,17H,4-9H2,(H,19,20)/p-1/t13-,14+,16+/m0/s1
InChIKeyBPKAQOMIHSHYPG-SQWLQELKSA-M
MW304.39 g/mol
LogP1.45
Rot. Bonds1

About (1S,9R,10R)-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-6-sulfinate

(1S,9R,10R)-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-6-sulfinate (PubChem CID 174694724) has the molecular formula C16H18NO3S- and a molecular weight of 304.39 g/mol. Its IUPAC name is (1S,9R,10R)-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-6-sulfinate.

Molecular Properties

Compound Name(1S,9R,10R)-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-6-sulfinate
PubChem CID174694724
Molecular FormulaC16H18NO3S-
Molecular Weight304.39 g/mol
Exact Mass304.10
IUPAC Name(1S,9R,10R)-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-6-sulfinate
SMILESO=C1CC[C@H]2[C@H]3Cc4c(S(=O)[O-])cccc4[C@@]2(CCN3)C1
InChIInChI=1S/C16H19NO3S/c18-10-4-5-13-14-8-11-12(2-1-3-15(11)21(19)20)16(13,9-10)6-7-17-14/h1-3,13-14,17H,4-9H2,(H,19,20)/p-1/t13-,14+,16+/m0/s1
InChIKeyBPKAQOMIHSHYPG-SQWLQELKSA-M
XLogP1.45
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

N-[(1S,9R,10R)-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-3-yl]benzamide
CID 90769482
(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)-6-bromo-3-hydroxy-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-one
CID 22217038
5-hydroxy-3-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 591841
(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)-3,4-dimethoxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-6-carbaldehyde
CID 174627057
(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
[(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-6-yl]methanesulfonic acid
CID 141461183
(4R,4aR,7aR,12bS)-9-hydroxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(1S,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-one
CID 69003443
(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
(1S,9R,10R,12S)-12-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-one
CID 54005917
(1R,9R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene
CID 89494612

Frequently Asked Questions

What is the IUPAC name of (1S,9R,10R)-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-6-sulfinate?
The IUPAC name of (1S,9R,10R)-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-6-sulfinate (CID 174694724) is (1S,9R,10R)-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-6-sulfinate.
What is the SMILES notation for (1S,9R,10R)-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-6-sulfinate?
The canonical SMILES for (1S,9R,10R)-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-6-sulfinate is O=C1CC[C@H]2[C@H]3Cc4c(S(=O)[O-])cccc4[C@@]2(CCN3)C1.
What is the InChIKey of (1S,9R,10R)-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-6-sulfinate?
The InChIKey is BPKAQOMIHSHYPG-SQWLQELKSA-M. The full InChI is InChI=1S/C16H19NO3S/c18-10-4-5-13-14-8-11-12(2-1-3-15(11)21(19)20)16(13,9-10)6-7-17-14/h1-3,13-14,17H,4-9H2,(H,19,20)/p-1/t13-,14+,16+/m0/s1.
What are the key properties of (1S,9R,10R)-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-6-sulfinate?
(1S,9R,10R)-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-6-sulfinate has a molecular weight of 304.39 g/mol, XLogP of 1.45, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R,10R)-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-6-sulfinate is sourced from PubChem (CID 174694724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).