3-[[3-(morpholine-4-carbonyl)phenyl]methyl]benzo[f]benzotriazole-4,9-dione

C22H18N4O4 — CID 122193595

IUPAC3-[[3-(morpholine-4-carbonyl)phenyl]methyl]benzo[f]benzotriazole-4,9-dione
SMILESO=C1c2ccccc2C(=O)c2c1nnn2Cc1cccc(C(=O)N2CCOCC2)c1
InChIInChI=1S/C22H18N4O4/c27-20-16-6-1-2-7-17(16)21(28)19-18(20)23-24-26(19)13-14-4-3-5-15(12-14)22(29)25-8-10-30-11-9-25/h1-7,12H,8-11,13H2
InChIKeyULUCIMTXKYSBLM-UHFFFAOYSA-N
MW402.41 g/mol
LogP1.57
Rot. Bonds3

About 3-[[3-(morpholine-4-carbonyl)phenyl]methyl]benzo[f]benzotriazole-4,9-dione

3-[[3-(morpholine-4-carbonyl)phenyl]methyl]benzo[f]benzotriazole-4,9-dione (PubChem CID 122193595) has the molecular formula C22H18N4O4 and a molecular weight of 402.41 g/mol. Its IUPAC name is 3-[[3-(morpholine-4-carbonyl)phenyl]methyl]benzo[f]benzotriazole-4,9-dione.

Molecular Properties

Compound Name3-[[3-(morpholine-4-carbonyl)phenyl]methyl]benzo[f]benzotriazole-4,9-dione
PubChem CID122193595
Molecular FormulaC22H18N4O4
Molecular Weight402.41 g/mol
Exact Mass402.13
IUPAC Name3-[[3-(morpholine-4-carbonyl)phenyl]methyl]benzo[f]benzotriazole-4,9-dione
SMILESO=C1c2ccccc2C(=O)c2c1nnn2Cc1cccc(C(=O)N2CCOCC2)c1
InChIInChI=1S/C22H18N4O4/c27-20-16-6-1-2-7-17(16)21(28)19-18(20)23-24-26(19)13-14-4-3-5-15(12-14)22(29)25-8-10-30-11-9-25/h1-7,12H,8-11,13H2
InChIKeyULUCIMTXKYSBLM-UHFFFAOYSA-N
XLogP1.57
TPSA94.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.41
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-(morpholine-4-carbonyl)phenyl]methyl]benzo[f]benzotriazole-4,9-dione?
The IUPAC name of 3-[[3-(morpholine-4-carbonyl)phenyl]methyl]benzo[f]benzotriazole-4,9-dione (CID 122193595) is 3-[[3-(morpholine-4-carbonyl)phenyl]methyl]benzo[f]benzotriazole-4,9-dione.
What is the SMILES notation for 3-[[3-(morpholine-4-carbonyl)phenyl]methyl]benzo[f]benzotriazole-4,9-dione?
The canonical SMILES for 3-[[3-(morpholine-4-carbonyl)phenyl]methyl]benzo[f]benzotriazole-4,9-dione is O=C1c2ccccc2C(=O)c2c1nnn2Cc1cccc(C(=O)N2CCOCC2)c1.
What is the InChIKey of 3-[[3-(morpholine-4-carbonyl)phenyl]methyl]benzo[f]benzotriazole-4,9-dione?
The InChIKey is ULUCIMTXKYSBLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O4/c27-20-16-6-1-2-7-17(16)21(28)19-18(20)23-24-26(19)13-14-4-3-5-15(12-14)22(29)25-8-10-30-11-9-25/h1-7,12H,8-11,13H2.
What are the key properties of 3-[[3-(morpholine-4-carbonyl)phenyl]methyl]benzo[f]benzotriazole-4,9-dione?
3-[[3-(morpholine-4-carbonyl)phenyl]methyl]benzo[f]benzotriazole-4,9-dione has a molecular weight of 402.41 g/mol, XLogP of 1.57, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(morpholine-4-carbonyl)phenyl]methyl]benzo[f]benzotriazole-4,9-dione is sourced from PubChem (CID 122193595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).