(1S,5R)-4-[2-(2-oxochromen-7-yl)oxyacetyl]-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one

C20H20N2O6 — CID 171915197

IUPAC(1S,5R)-4-[2-(2-oxochromen-7-yl)oxyacetyl]-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one
SMILESO=C(COc1ccc2ccc(=O)oc2c1)N1CC[C@@]23OCCCN2C(=O)C[C@@H]13
InChIInChI=1S/C20H20N2O6/c23-17-11-16-20(22(17)7-1-9-27-20)6-8-21(16)18(24)12-26-14-4-2-13-3-5-19(25)28-15(13)10-14/h2-5,10,16H,1,6-9,11-12H2/t16-,20+/m1/s1
InChIKeyWCSOYLSJMAMFID-UZLBHIALSA-N
MW384.39 g/mol
LogP1.12
Rot. Bonds3

About (1S,5R)-4-[2-(2-oxochromen-7-yl)oxyacetyl]-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one

(1S,5R)-4-[2-(2-oxochromen-7-yl)oxyacetyl]-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one (PubChem CID 171915197) has the molecular formula C20H20N2O6 and a molecular weight of 384.39 g/mol. Its IUPAC name is (1S,5R)-4-[2-(2-oxochromen-7-yl)oxyacetyl]-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one.

Molecular Properties

Compound Name(1S,5R)-4-[2-(2-oxochromen-7-yl)oxyacetyl]-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one
PubChem CID171915197
Molecular FormulaC20H20N2O6
Molecular Weight384.39 g/mol
Exact Mass384.13
IUPAC Name(1S,5R)-4-[2-(2-oxochromen-7-yl)oxyacetyl]-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one
SMILESO=C(COc1ccc2ccc(=O)oc2c1)N1CC[C@@]23OCCCN2C(=O)C[C@@H]13
InChIInChI=1S/C20H20N2O6/c23-17-11-16-20(22(17)7-1-9-27-20)6-8-21(16)18(24)12-26-14-4-2-13-3-5-19(25)28-15(13)10-14/h2-5,10,16H,1,6-9,11-12H2/t16-,20+/m1/s1
InChIKeyWCSOYLSJMAMFID-UZLBHIALSA-N
XLogP1.12
TPSA89.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.39
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-4-[2-(2-oxochromen-7-yl)oxyacetyl]-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one?
The IUPAC name of (1S,5R)-4-[2-(2-oxochromen-7-yl)oxyacetyl]-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one (CID 171915197) is (1S,5R)-4-[2-(2-oxochromen-7-yl)oxyacetyl]-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one.
What is the SMILES notation for (1S,5R)-4-[2-(2-oxochromen-7-yl)oxyacetyl]-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one?
The canonical SMILES for (1S,5R)-4-[2-(2-oxochromen-7-yl)oxyacetyl]-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one is O=C(COc1ccc2ccc(=O)oc2c1)N1CC[C@@]23OCCCN2C(=O)C[C@@H]13.
What is the InChIKey of (1S,5R)-4-[2-(2-oxochromen-7-yl)oxyacetyl]-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one?
The InChIKey is WCSOYLSJMAMFID-UZLBHIALSA-N. The full InChI is InChI=1S/C20H20N2O6/c23-17-11-16-20(22(17)7-1-9-27-20)6-8-21(16)18(24)12-26-14-4-2-13-3-5-19(25)28-15(13)10-14/h2-5,10,16H,1,6-9,11-12H2/t16-,20+/m1/s1.
What are the key properties of (1S,5R)-4-[2-(2-oxochromen-7-yl)oxyacetyl]-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one?
(1S,5R)-4-[2-(2-oxochromen-7-yl)oxyacetyl]-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one has a molecular weight of 384.39 g/mol, XLogP of 1.12, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-4-[2-(2-oxochromen-7-yl)oxyacetyl]-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one is sourced from PubChem (CID 171915197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).