(1R,2S,6S,7S)-4-(1,3-benzodioxol-5-yl)-7-benzoyl-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione

C23H17N3O5 — CID 98453031

IUPAC(1R,2S,6S,7S)-4-(1,3-benzodioxol-5-yl)-7-benzoyl-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione
SMILESO=C(c1ccccc1)[C@@H]1[C@H]2C(=O)N(c3ccc4c(c3)OCO4)C(=O)[C@@H]2[C@H]2C=CC=NN21
InChIInChI=1S/C23H17N3O5/c27-21(13-5-2-1-3-6-13)20-19-18(15-7-4-10-24-26(15)20)22(28)25(23(19)29)14-8-9-16-17(11-14)31-12-30-16/h1-11,15,18-20H,12H2/t15-,18-,19+,20+/m1/s1
InChIKeyBUWQZFHYJRCEMK-XCLNPWKQSA-N
MW415.41 g/mol
LogP2.01
Rot. Bonds3

About (1R,2S,6S,7S)-4-(1,3-benzodioxol-5-yl)-7-benzoyl-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione

(1R,2S,6S,7S)-4-(1,3-benzodioxol-5-yl)-7-benzoyl-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione (PubChem CID 98453031) has the molecular formula C23H17N3O5 and a molecular weight of 415.41 g/mol. Its IUPAC name is (1R,2S,6S,7S)-4-(1,3-benzodioxol-5-yl)-7-benzoyl-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione.

Molecular Properties

Compound Name(1R,2S,6S,7S)-4-(1,3-benzodioxol-5-yl)-7-benzoyl-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione
PubChem CID98453031
Molecular FormulaC23H17N3O5
Molecular Weight415.41 g/mol
Exact Mass415.12
IUPAC Name(1R,2S,6S,7S)-4-(1,3-benzodioxol-5-yl)-7-benzoyl-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione
SMILESO=C(c1ccccc1)[C@@H]1[C@H]2C(=O)N(c3ccc4c(c3)OCO4)C(=O)[C@@H]2[C@H]2C=CC=NN21
InChIInChI=1S/C23H17N3O5/c27-21(13-5-2-1-3-6-13)20-19-18(15-7-4-10-24-26(15)20)22(28)25(23(19)29)14-8-9-16-17(11-14)31-12-30-16/h1-11,15,18-20H,12H2/t15-,18-,19+,20+/m1/s1
InChIKeyBUWQZFHYJRCEMK-XCLNPWKQSA-N
XLogP2.01
TPSA88.51 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.41
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1R,2S,6S,7S)-4-(1,3-benzodioxol-5-yl)-7-benzoyl-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,6S,7S)-4-(1,3-benzodioxol-5-yl)-7-benzoyl-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione?
The IUPAC name of (1R,2S,6S,7S)-4-(1,3-benzodioxol-5-yl)-7-benzoyl-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione (CID 98453031) is (1R,2S,6S,7S)-4-(1,3-benzodioxol-5-yl)-7-benzoyl-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione.
What is the SMILES notation for (1R,2S,6S,7S)-4-(1,3-benzodioxol-5-yl)-7-benzoyl-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione?
The canonical SMILES for (1R,2S,6S,7S)-4-(1,3-benzodioxol-5-yl)-7-benzoyl-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione is O=C(c1ccccc1)[C@@H]1[C@H]2C(=O)N(c3ccc4c(c3)OCO4)C(=O)[C@@H]2[C@H]2C=CC=NN21.
What is the InChIKey of (1R,2S,6S,7S)-4-(1,3-benzodioxol-5-yl)-7-benzoyl-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione?
The InChIKey is BUWQZFHYJRCEMK-XCLNPWKQSA-N. The full InChI is InChI=1S/C23H17N3O5/c27-21(13-5-2-1-3-6-13)20-19-18(15-7-4-10-24-26(15)20)22(28)25(23(19)29)14-8-9-16-17(11-14)31-12-30-16/h1-11,15,18-20H,12H2/t15-,18-,19+,20+/m1/s1.
What are the key properties of (1R,2S,6S,7S)-4-(1,3-benzodioxol-5-yl)-7-benzoyl-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione?
(1R,2S,6S,7S)-4-(1,3-benzodioxol-5-yl)-7-benzoyl-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione has a molecular weight of 415.41 g/mol, XLogP of 2.01, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6S,7S)-4-(1,3-benzodioxol-5-yl)-7-benzoyl-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione is sourced from PubChem (CID 98453031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).