(1R,5S,6S,7R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(furan-2-ylmethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide

C22H20N2O6 — CID 23304184

IUPAC(1R,5S,6S,7R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(furan-2-ylmethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCCO2)[C@@H]1[C@H]2C=C[C@@]3(CN(Cc4ccco4)C(=O)[C@@H]13)O2
InChIInChI=1S/C22H20N2O6/c25-20(23-13-3-4-15-17(10-13)29-9-8-28-15)18-16-5-6-22(30-16)12-24(21(26)19(18)22)11-14-2-1-7-27-14/h1-7,10,16,18-19H,8-9,11-12H2,(H,23,25)/t16-,18-,19-,22+/m1/s1
InChIKeyIEVFGYQQWWPZMZ-KIQACKJLSA-N
MW408.41 g/mol
LogP1.97
Rot. Bonds4

About (1R,5S,6S,7R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(furan-2-ylmethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide

(1R,5S,6S,7R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(furan-2-ylmethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide (PubChem CID 23304184) has the molecular formula C22H20N2O6 and a molecular weight of 408.41 g/mol. Its IUPAC name is (1R,5S,6S,7R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(furan-2-ylmethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide.

Molecular Properties

Compound Name(1R,5S,6S,7R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(furan-2-ylmethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
PubChem CID23304184
Molecular FormulaC22H20N2O6
Molecular Weight408.41 g/mol
Exact Mass408.13
IUPAC Name(1R,5S,6S,7R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(furan-2-ylmethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCCO2)[C@@H]1[C@H]2C=C[C@@]3(CN(Cc4ccco4)C(=O)[C@@H]13)O2
InChIInChI=1S/C22H20N2O6/c25-20(23-13-3-4-15-17(10-13)29-9-8-28-15)18-16-5-6-22(30-16)12-24(21(26)19(18)22)11-14-2-1-7-27-14/h1-7,10,16,18-19H,8-9,11-12H2,(H,23,25)/t16-,18-,19-,22+/m1/s1
InChIKeyIEVFGYQQWWPZMZ-KIQACKJLSA-N
XLogP1.97
TPSA90.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.41
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1R,5S,6S,7R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(furan-2-ylmethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide with MolForge

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Related Compounds

(1S,7R)-3-(furan-2-ylmethyl)-4-oxo-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 132940057
(1R,5R,6R,7R)-N-(3,5-dimethoxyphenyl)-3-(furan-2-ylmethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 98209855
(1S,5S,6R,7R)-N-(1,3-benzodioxol-5-yl)-4-oxo-3-(2-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 51551968
(1S,5R,6S,7R)-3-(furan-2-ylmethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 11920322
(1R,5R,6R,7S)-3-(furan-2-ylmethyl)-4-oxo-N-(1,3-thiazol-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 41010290
(1S,7S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-fluorophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 154808271
(1R,5S,6R,7R)-3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 100886659
(1R,7R)-3-(4-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 176542521
(1R,5S,7R)-N-(2,4-dimethoxyphenyl)-3-(furan-2-ylmethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 154808830
(1R,5R,6S,7R)-N-[(4-chlorophenyl)methyl]-3-(furan-2-ylmethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 99988170
(1R,5R,6R,7S)-3-(1,3-benzodioxol-5-ylmethyl)-N-(3,4-dimethoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 163057304
(1R,5S,6R,7S)-3-(1,3-benzodioxol-5-ylmethyl)-N-(3,4-dimethoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 163057302

Frequently Asked Questions

What is the IUPAC name of (1R,5S,6S,7R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(furan-2-ylmethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?
The IUPAC name of (1R,5S,6S,7R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(furan-2-ylmethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide (CID 23304184) is (1R,5S,6S,7R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(furan-2-ylmethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide.
What is the SMILES notation for (1R,5S,6S,7R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(furan-2-ylmethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?
The canonical SMILES for (1R,5S,6S,7R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(furan-2-ylmethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide is O=C(Nc1ccc2c(c1)OCCO2)[C@@H]1[C@H]2C=C[C@@]3(CN(Cc4ccco4)C(=O)[C@@H]13)O2.
What is the InChIKey of (1R,5S,6S,7R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(furan-2-ylmethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?
The InChIKey is IEVFGYQQWWPZMZ-KIQACKJLSA-N. The full InChI is InChI=1S/C22H20N2O6/c25-20(23-13-3-4-15-17(10-13)29-9-8-28-15)18-16-5-6-22(30-16)12-24(21(26)19(18)22)11-14-2-1-7-27-14/h1-7,10,16,18-19H,8-9,11-12H2,(H,23,25)/t16-,18-,19-,22+/m1/s1.
What are the key properties of (1R,5S,6S,7R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(furan-2-ylmethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?
(1R,5S,6S,7R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(furan-2-ylmethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide has a molecular weight of 408.41 g/mol, XLogP of 1.97, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,6S,7R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(furan-2-ylmethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide is sourced from PubChem (CID 23304184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).