(1R,2R,6R,7R)-4-[4-(1,3-benzodioxol-5-yloxy)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C22H17NO5 — CID 124763067

IUPAC(1R,2R,6R,7R)-4-[4-(1,3-benzodioxol-5-yloxy)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1[C@H]2[C@H](C(=O)N1c1ccc(Oc3ccc4c(c3)OCO4)cc1)[C@H]1C=C[C@H]2C1
InChIInChI=1S/C22H17NO5/c24-21-19-12-1-2-13(9-12)20(19)22(25)23(21)14-3-5-15(6-4-14)28-16-7-8-17-18(10-16)27-11-26-17/h1-8,10,12-13,19-20H,9,11H2/t12-,13-,19+,20+/m0/s1
InChIKeyQQPYDLFOXKZNHL-ISZNXKAUSA-N
MW375.38 g/mol
LogP3.52
Rot. Bonds3

About (1R,2R,6R,7R)-4-[4-(1,3-benzodioxol-5-yloxy)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

(1R,2R,6R,7R)-4-[4-(1,3-benzodioxol-5-yloxy)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 124763067) has the molecular formula C22H17NO5 and a molecular weight of 375.38 g/mol. Its IUPAC name is (1R,2R,6R,7R)-4-[4-(1,3-benzodioxol-5-yloxy)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1R,2R,6R,7R)-4-[4-(1,3-benzodioxol-5-yloxy)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID124763067
Molecular FormulaC22H17NO5
Molecular Weight375.38 g/mol
Exact Mass375.11
IUPAC Name(1R,2R,6R,7R)-4-[4-(1,3-benzodioxol-5-yloxy)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1[C@H]2[C@H](C(=O)N1c1ccc(Oc3ccc4c(c3)OCO4)cc1)[C@H]1C=C[C@H]2C1
InChIInChI=1S/C22H17NO5/c24-21-19-12-1-2-13(9-12)20(19)22(25)23(21)14-3-5-15(6-4-14)28-16-7-8-17-18(10-16)27-11-26-17/h1-8,10,12-13,19-20H,9,11H2/t12-,13-,19+,20+/m0/s1
InChIKeyQQPYDLFOXKZNHL-ISZNXKAUSA-N
XLogP3.52
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.38
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(1,3-benzodioxol-5-yl)-3a,4,7,7a-tetrahydro-1H-4,7-methanoisoindole-1,3(2H)-dione
CID 2860220
2-(1,3-benzodioxol-5-yl)-8-(propan-2-ylidene)-3a,4,7,7a-tetrahydro-1H-4,7-methanoisoindole-1,3(2H)-dione
CID 3427550
4-(3,4,5-Trimethoxyphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 5233988
2-[4-(2-methoxyphenoxy)phenyl]-3a,4,7,7a-tetrahydro-1H-4,7-methanoisoindole-1,3(2H)-dione
CID 2939627
N-[4-(1,3-benzodioxol-5-yloxy)phenyl]-3-cyclohexylpropanamide
CID 8033538
(1S,2R,6S,7R)-4-(1,3-benzodioxol-5-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 7392882
(1S,2R,6S,7R)-4-(3,4,5-trimethoxyphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 68543541
(1R,2R,6S,7S)-4-(1,3-benzodioxol-5-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 780791
(1R,2R,6S,7S)-4-[4-(2-methoxyphenoxy)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 1308491
2-[4-(1,3-benzodioxol-5-yloxy)phenyl]-3a,4,7,7a-tetrahydro-1H-4,7-methanoisoindole-1,3(2H)-dione
CID 5312042
2-{[4-(1,3-Benzodioxol-5-yloxy)phenyl]carbamoyl}cyclohexanecarboxylic acid
CID 5312104
(1S,2S,6S,7R)-4-(1,3-benzodioxol-5-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 6542984

Frequently Asked Questions

What is the IUPAC name of (1R,2R,6R,7R)-4-[4-(1,3-benzodioxol-5-yloxy)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of (1R,2R,6R,7R)-4-[4-(1,3-benzodioxol-5-yloxy)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 124763067) is (1R,2R,6R,7R)-4-[4-(1,3-benzodioxol-5-yloxy)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for (1R,2R,6R,7R)-4-[4-(1,3-benzodioxol-5-yloxy)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for (1R,2R,6R,7R)-4-[4-(1,3-benzodioxol-5-yloxy)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is O=C1[C@H]2[C@H](C(=O)N1c1ccc(Oc3ccc4c(c3)OCO4)cc1)[C@H]1C=C[C@H]2C1.
What is the InChIKey of (1R,2R,6R,7R)-4-[4-(1,3-benzodioxol-5-yloxy)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is QQPYDLFOXKZNHL-ISZNXKAUSA-N. The full InChI is InChI=1S/C22H17NO5/c24-21-19-12-1-2-13(9-12)20(19)22(25)23(21)14-3-5-15(6-4-14)28-16-7-8-17-18(10-16)27-11-26-17/h1-8,10,12-13,19-20H,9,11H2/t12-,13-,19+,20+/m0/s1.
What are the key properties of (1R,2R,6R,7R)-4-[4-(1,3-benzodioxol-5-yloxy)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
(1R,2R,6R,7R)-4-[4-(1,3-benzodioxol-5-yloxy)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 375.38 g/mol, XLogP of 3.52, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6R,7R)-4-[4-(1,3-benzodioxol-5-yloxy)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 124763067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).