(1S,5S,6R,7R)-N-(1,3-benzodioxol-5-yl)-3-(5-methyl-1,2-oxazol-3-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide

C20H17N3O6 — CID 41024812

IUPAC(1S,5S,6R,7R)-N-(1,3-benzodioxol-5-yl)-3-(5-methyl-1,2-oxazol-3-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
SMILESCc1cc(N2C[C@@]34C=C[C@@H](O3)[C@H](C(=O)Nc3ccc5c(c3)OCO5)[C@@H]4C2=O)no1
InChIInChI=1S/C20H17N3O6/c1-10-6-15(22-29-10)23-8-20-5-4-13(28-20)16(17(20)19(23)25)18(24)21-11-2-3-12-14(7-11)27-9-26-12/h2-7,13,16-17H,8-9H2,1H3,(H,21,24)/t13-,16+,17-,20-/m1/s1
InChIKeyJIZIZFVLJTUEKQ-IULIOSHDSA-N
MW395.37 g/mol
LogP1.64
Rot. Bonds3

About (1S,5S,6R,7R)-N-(1,3-benzodioxol-5-yl)-3-(5-methyl-1,2-oxazol-3-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide

(1S,5S,6R,7R)-N-(1,3-benzodioxol-5-yl)-3-(5-methyl-1,2-oxazol-3-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide (PubChem CID 41024812) has the molecular formula C20H17N3O6 and a molecular weight of 395.37 g/mol. Its IUPAC name is (1S,5S,6R,7R)-N-(1,3-benzodioxol-5-yl)-3-(5-methyl-1,2-oxazol-3-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide.

Molecular Properties

Compound Name(1S,5S,6R,7R)-N-(1,3-benzodioxol-5-yl)-3-(5-methyl-1,2-oxazol-3-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
PubChem CID41024812
Molecular FormulaC20H17N3O6
Molecular Weight395.37 g/mol
Exact Mass395.11
IUPAC Name(1S,5S,6R,7R)-N-(1,3-benzodioxol-5-yl)-3-(5-methyl-1,2-oxazol-3-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
SMILESCc1cc(N2C[C@@]34C=C[C@@H](O3)[C@H](C(=O)Nc3ccc5c(c3)OCO5)[C@@H]4C2=O)no1
InChIInChI=1S/C20H17N3O6/c1-10-6-15(22-29-10)23-8-20-5-4-13(28-20)16(17(20)19(23)25)18(24)21-11-2-3-12-14(7-11)27-9-26-12/h2-7,13,16-17H,8-9H2,1H3,(H,21,24)/t13-,16+,17-,20-/m1/s1
InChIKeyJIZIZFVLJTUEKQ-IULIOSHDSA-N
XLogP1.64
TPSA103.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.37
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1S,5S,6R,7R)-N-(1,3-benzodioxol-5-yl)-3-(5-methyl-1,2-oxazol-3-yl)-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,5R,6R,7R)-N-(1,3-benzodioxol-5-yl)-3-(5-methyl-1,2-oxazol-3-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 98715255
(1R,5R,6R,7R)-N-(3-fluorophenyl)-3-(5-methyl-1,2-oxazol-3-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 99988933
(1R,7R)-N-(3-fluorophenyl)-3-(5-methyl-1,2-oxazol-3-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 131667030
(1R,7R)-N-(4-methoxyphenyl)-3-(5-methyl-1,2-oxazol-3-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 176542531
(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
(1R,5S,6R,7R)-N-(3,5-dimethoxyphenyl)-3-(5-methyl-1,2-oxazol-3-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 98198910
(1R,7S)-N-(3,5-dimethoxyphenyl)-3-(5-methyl-1,2-oxazol-3-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 56951767
(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
(1R,5R,6S,7S)-3-(5-methyl-1,2-oxazol-3-yl)-4-oxo-N-(3,4,5-trimethoxyphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 97038094
3-(5-methyl-1,2-oxazol-3-yl)-4-oxo-N-(3,4,5-trimethoxyphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 46924743
(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
3-(5-methyl-1,2-oxazol-3-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 655390

Frequently Asked Questions

What is the IUPAC name of (1S,5S,6R,7R)-N-(1,3-benzodioxol-5-yl)-3-(5-methyl-1,2-oxazol-3-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?
The IUPAC name of (1S,5S,6R,7R)-N-(1,3-benzodioxol-5-yl)-3-(5-methyl-1,2-oxazol-3-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide (CID 41024812) is (1S,5S,6R,7R)-N-(1,3-benzodioxol-5-yl)-3-(5-methyl-1,2-oxazol-3-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide.
What is the SMILES notation for (1S,5S,6R,7R)-N-(1,3-benzodioxol-5-yl)-3-(5-methyl-1,2-oxazol-3-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?
The canonical SMILES for (1S,5S,6R,7R)-N-(1,3-benzodioxol-5-yl)-3-(5-methyl-1,2-oxazol-3-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide is Cc1cc(N2C[C@@]34C=C[C@@H](O3)[C@H](C(=O)Nc3ccc5c(c3)OCO5)[C@@H]4C2=O)no1.
What is the InChIKey of (1S,5S,6R,7R)-N-(1,3-benzodioxol-5-yl)-3-(5-methyl-1,2-oxazol-3-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?
The InChIKey is JIZIZFVLJTUEKQ-IULIOSHDSA-N. The full InChI is InChI=1S/C20H17N3O6/c1-10-6-15(22-29-10)23-8-20-5-4-13(28-20)16(17(20)19(23)25)18(24)21-11-2-3-12-14(7-11)27-9-26-12/h2-7,13,16-17H,8-9H2,1H3,(H,21,24)/t13-,16+,17-,20-/m1/s1.
What are the key properties of (1S,5S,6R,7R)-N-(1,3-benzodioxol-5-yl)-3-(5-methyl-1,2-oxazol-3-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?
(1S,5S,6R,7R)-N-(1,3-benzodioxol-5-yl)-3-(5-methyl-1,2-oxazol-3-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide has a molecular weight of 395.37 g/mol, XLogP of 1.64, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,6R,7R)-N-(1,3-benzodioxol-5-yl)-3-(5-methyl-1,2-oxazol-3-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide is sourced from PubChem (CID 41024812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).