(1S,5R,6R,7R)-N-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide

C23H20N2O6 — CID 51552003

IUPAC(1S,5R,6R,7R)-N-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
SMILESCOc1ccc(N2C[C@@]34C=C[C@@H](O3)[C@H](C(=O)Nc3ccc5c(c3)OCO5)[C@H]4C2=O)cc1
InChIInChI=1S/C23H20N2O6/c1-28-15-5-3-14(4-6-15)25-11-23-9-8-17(31-23)19(20(23)22(25)27)21(26)24-13-2-7-16-18(10-13)30-12-29-16/h2-10,17,19-20H,11-12H2,1H3,(H,24,26)/t17-,19+,20+,23-/m1/s1
InChIKeyOASCBZDYKZJRRF-XDTJVVMOSA-N
MW420.42 g/mol
LogP2.35
Rot. Bonds4

About (1S,5R,6R,7R)-N-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide

(1S,5R,6R,7R)-N-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide (PubChem CID 51552003) has the molecular formula C23H20N2O6 and a molecular weight of 420.42 g/mol. Its IUPAC name is (1S,5R,6R,7R)-N-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide.

Molecular Properties

Compound Name(1S,5R,6R,7R)-N-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
PubChem CID51552003
Molecular FormulaC23H20N2O6
Molecular Weight420.42 g/mol
Exact Mass420.13
IUPAC Name(1S,5R,6R,7R)-N-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
SMILESCOc1ccc(N2C[C@@]34C=C[C@@H](O3)[C@H](C(=O)Nc3ccc5c(c3)OCO5)[C@H]4C2=O)cc1
InChIInChI=1S/C23H20N2O6/c1-28-15-5-3-14(4-6-15)25-11-23-9-8-17(31-23)19(20(23)22(25)27)21(26)24-13-2-7-16-18(10-13)30-12-29-16/h2-10,17,19-20H,11-12H2,1H3,(H,24,26)/t17-,19+,20+,23-/m1/s1
InChIKeyOASCBZDYKZJRRF-XDTJVVMOSA-N
XLogP2.35
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.42
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1S,5R,6R,7R)-N-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)-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,5S,6R,7R)-3-(1,3-benzodioxol-5-yl)-N-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 40816095
(1S,7R)-N-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 176542524
(1S,5S,7R)-N,3-bis(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 70680850
(1S,5R,6S,7R)-N,3-bis(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 41025406
(1R,5S,7R)-3-(1,3-benzodioxol-5-yl)-N-(3,4-dimethoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 131665016
(1S,5R,7S)-N-(3,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 154808827
(1S,5R,6R,7S)-3-(1,3-benzodioxol-5-yl)-4-oxo-N-(3,4,5-trimethoxyphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 98209323
(1S,5R,6R,7R)-3-(1,3-benzodioxol-5-yl)-4-oxo-N-(3,4,5-trimethoxyphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 92504428
(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
(1S,5R,6S,7R)-3-(4-methoxyphenyl)-4-oxo-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 51551991
(1S,7R)-3-(4-methoxyphenyl)-4-oxo-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 110210971
(1R,5R,6S,7R)-3-(4-methoxyphenyl)-4-oxo-N-(3,4,5-trimethoxyphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 98861301

Frequently Asked Questions

What is the IUPAC name of (1S,5R,6R,7R)-N-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?
The IUPAC name of (1S,5R,6R,7R)-N-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide (CID 51552003) is (1S,5R,6R,7R)-N-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide.
What is the SMILES notation for (1S,5R,6R,7R)-N-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?
The canonical SMILES for (1S,5R,6R,7R)-N-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide is COc1ccc(N2C[C@@]34C=C[C@@H](O3)[C@H](C(=O)Nc3ccc5c(c3)OCO5)[C@H]4C2=O)cc1.
What is the InChIKey of (1S,5R,6R,7R)-N-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?
The InChIKey is OASCBZDYKZJRRF-XDTJVVMOSA-N. The full InChI is InChI=1S/C23H20N2O6/c1-28-15-5-3-14(4-6-15)25-11-23-9-8-17(31-23)19(20(23)22(25)27)21(26)24-13-2-7-16-18(10-13)30-12-29-16/h2-10,17,19-20H,11-12H2,1H3,(H,24,26)/t17-,19+,20+,23-/m1/s1.
What are the key properties of (1S,5R,6R,7R)-N-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?
(1S,5R,6R,7R)-N-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide has a molecular weight of 420.42 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,6R,7R)-N-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide is sourced from PubChem (CID 51552003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).