(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

C22H17ClN2O5 — CID 176542524

IUPAC(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
SMILESO=C(Nc1ccc2c(c1)OCO2)C1C2C(=O)N(c3ccc(Cl)cc3)C[C@]23C=C[C@H]1O3
InChIInChI=1S/C22H17ClN2O5/c23-12-1-4-14(5-2-12)25-10-22-8-7-16(30-22)18(19(22)21(25)27)20(26)24-13-3-6-15-17(9-13)29-11-28-15/h1-9,16,18-19H,10-11H2,(H,24,26)/t16-,18?,19?,22-/m1/s1
InChIKeyBLCQWDZVRSEUHR-PZNXAURZSA-N
MW424.84 g/mol
LogP2.99
Rot. Bonds3

About (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

(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 (PubChem CID 176542524) has the molecular formula C22H17ClN2O5 and a molecular weight of 424.84 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID176542524
Molecular FormulaC22H17ClN2O5
Molecular Weight424.84 g/mol
Exact Mass424.08
IUPAC Name(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
SMILESO=C(Nc1ccc2c(c1)OCO2)C1C2C(=O)N(c3ccc(Cl)cc3)C[C@]23C=C[C@H]1O3
InChIInChI=1S/C22H17ClN2O5/c23-12-1-4-14(5-2-12)25-10-22-8-7-16(30-22)18(19(22)21(25)27)20(26)24-13-3-6-15-17(9-13)29-11-28-15/h1-9,16,18-19H,10-11H2,(H,24,26)/t16-,18?,19?,22-/m1/s1
InChIKeyBLCQWDZVRSEUHR-PZNXAURZSA-N
XLogP2.99
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.84
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(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,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
(1S,5S,6S,7R)-3-(1,3-benzodioxol-5-yl)-N-(3-fluorophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 92504476
(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,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,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
(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
(1R,5R,6S,7R)-3-(1,3-benzodioxol-5-yl)-N-cyclopropyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 124867527
(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
3-(1,3-benzodioxol-5-yl)-4-oxo-N-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 73257150
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(Nc1ccc2c(c1)OCO2)C1C2C(=O)N(c3ccc(Cl)cc3)C[C@]23C=C[C@H]1O3.
What is the InChIKey of (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?
The InChIKey is BLCQWDZVRSEUHR-PZNXAURZSA-N. The full InChI is InChI=1S/C22H17ClN2O5/c23-12-1-4-14(5-2-12)25-10-22-8-7-16(30-22)18(19(22)21(25)27)20(26)24-13-3-6-15-17(9-13)29-11-28-15/h1-9,16,18-19H,10-11H2,(H,24,26)/t16-,18?,19?,22-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 424.84 g/mol, XLogP of 2.99, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 176542524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).