10,12-dimethyl-4-(4-nitrophenyl)-8-phenyl-3-oxa-5,8,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4-triene-7,11,13-trione

C22H15N5O6 — CID 2785468

IUPAC10,12-dimethyl-4-(4-nitrophenyl)-8-phenyl-3-oxa-5,8,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4-triene-7,11,13-trione
SMILESCn1c(=O)c2c3oc(-c4ccc([N+](=O)[O-])cc4)nc3c(=O)n(-c3ccccc3)c2n(C)c1=O
InChIInChI=1S/C22H15N5O6/c1-24-19-15(20(28)25(2)22(24)30)17-16(21(29)26(19)13-6-4-3-5-7-13)23-18(33-17)12-8-10-14(11-9-12)27(31)32/h3-11H,1-2H3
InChIKeyJWYGUOCUSQDBDX-UHFFFAOYSA-N
MW445.39 g/mol
LogP2.10
Rot. Bonds3

About 10,12-dimethyl-4-(4-nitrophenyl)-8-phenyl-3-oxa-5,8,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4-triene-7,11,13-trione

10,12-dimethyl-4-(4-nitrophenyl)-8-phenyl-3-oxa-5,8,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4-triene-7,11,13-trione (PubChem CID 2785468) has the molecular formula C22H15N5O6 and a molecular weight of 445.39 g/mol. Its IUPAC name is 10,12-dimethyl-4-(4-nitrophenyl)-8-phenyl-3-oxa-5,8,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4-triene-7,11,13-trione.

Molecular Properties

Compound Name10,12-dimethyl-4-(4-nitrophenyl)-8-phenyl-3-oxa-5,8,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4-triene-7,11,13-trione
PubChem CID2785468
Molecular FormulaC22H15N5O6
Molecular Weight445.39 g/mol
Exact Mass445.10
IUPAC Name10,12-dimethyl-4-(4-nitrophenyl)-8-phenyl-3-oxa-5,8,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4-triene-7,11,13-trione
SMILESCn1c(=O)c2c3oc(-c4ccc([N+](=O)[O-])cc4)nc3c(=O)n(-c3ccccc3)c2n(C)c1=O
InChIInChI=1S/C22H15N5O6/c1-24-19-15(20(28)25(2)22(24)30)17-16(21(29)26(19)13-6-4-3-5-7-13)23-18(33-17)12-8-10-14(11-9-12)27(31)32/h3-11H,1-2H3
InChIKeyJWYGUOCUSQDBDX-UHFFFAOYSA-N
XLogP2.10
TPSA135.17 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.39
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 10,12-dimethyl-4-(4-nitrophenyl)-8-phenyl-3-oxa-5,8,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4-triene-7,11,13-trione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 10,12-dimethyl-4-(4-nitrophenyl)-8-phenyl-3-oxa-5,8,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4-triene-7,11,13-trione?
The IUPAC name of 10,12-dimethyl-4-(4-nitrophenyl)-8-phenyl-3-oxa-5,8,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4-triene-7,11,13-trione (CID 2785468) is 10,12-dimethyl-4-(4-nitrophenyl)-8-phenyl-3-oxa-5,8,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4-triene-7,11,13-trione.
What is the SMILES notation for 10,12-dimethyl-4-(4-nitrophenyl)-8-phenyl-3-oxa-5,8,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4-triene-7,11,13-trione?
The canonical SMILES for 10,12-dimethyl-4-(4-nitrophenyl)-8-phenyl-3-oxa-5,8,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4-triene-7,11,13-trione is Cn1c(=O)c2c3oc(-c4ccc([N+](=O)[O-])cc4)nc3c(=O)n(-c3ccccc3)c2n(C)c1=O.
What is the InChIKey of 10,12-dimethyl-4-(4-nitrophenyl)-8-phenyl-3-oxa-5,8,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4-triene-7,11,13-trione?
The InChIKey is JWYGUOCUSQDBDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15N5O6/c1-24-19-15(20(28)25(2)22(24)30)17-16(21(29)26(19)13-6-4-3-5-7-13)23-18(33-17)12-8-10-14(11-9-12)27(31)32/h3-11H,1-2H3.
What are the key properties of 10,12-dimethyl-4-(4-nitrophenyl)-8-phenyl-3-oxa-5,8,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4-triene-7,11,13-trione?
10,12-dimethyl-4-(4-nitrophenyl)-8-phenyl-3-oxa-5,8,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4-triene-7,11,13-trione has a molecular weight of 445.39 g/mol, XLogP of 2.10, 3 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 10,12-dimethyl-4-(4-nitrophenyl)-8-phenyl-3-oxa-5,8,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4-triene-7,11,13-trione is sourced from PubChem (CID 2785468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).