4-(2-chlorophenyl)-13-[(2-methoxyphenyl)methyl]-4,5,9,13-tetrazatricyclo[7.5.0.02,6]tetradeca-1,6-diene-3,8-dione

C24H23ClN4O3 — CID 51035929

IUPAC4-(2-chlorophenyl)-13-[(2-methoxyphenyl)methyl]-4,5,9,13-tetrazatricyclo[7.5.0.02,6]tetradeca-1,6-diene-3,8-dione
SMILESCOc1ccccc1CN1CCCn2c(c3c(=O)n(-c4ccccc4Cl)[nH]c3cc2=O)C1
InChIInChI=1S/C24H23ClN4O3/c1-32-21-10-5-2-7-16(21)14-27-11-6-12-28-20(15-27)23-18(13-22(28)30)26-29(24(23)31)19-9-4-3-8-17(19)25/h2-5,7-10,13,26H,6,11-12,14-15H2,1H3
InChIKeyYTGBUSQTIGZPPO-UHFFFAOYSA-N
MW450.93 g/mol
LogP3.55
Rot. Bonds4

About 4-(2-chlorophenyl)-13-[(2-methoxyphenyl)methyl]-4,5,9,13-tetrazatricyclo[7.5.0.02,6]tetradeca-1,6-diene-3,8-dione

4-(2-chlorophenyl)-13-[(2-methoxyphenyl)methyl]-4,5,9,13-tetrazatricyclo[7.5.0.02,6]tetradeca-1,6-diene-3,8-dione (PubChem CID 51035929) has the molecular formula C24H23ClN4O3 and a molecular weight of 450.93 g/mol. Its IUPAC name is 4-(2-chlorophenyl)-13-[(2-methoxyphenyl)methyl]-4,5,9,13-tetrazatricyclo[7.5.0.02,6]tetradeca-1,6-diene-3,8-dione.

Molecular Properties

Compound Name4-(2-chlorophenyl)-13-[(2-methoxyphenyl)methyl]-4,5,9,13-tetrazatricyclo[7.5.0.02,6]tetradeca-1,6-diene-3,8-dione
PubChem CID51035929
Molecular FormulaC24H23ClN4O3
Molecular Weight450.93 g/mol
Exact Mass450.15
IUPAC Name4-(2-chlorophenyl)-13-[(2-methoxyphenyl)methyl]-4,5,9,13-tetrazatricyclo[7.5.0.02,6]tetradeca-1,6-diene-3,8-dione
SMILESCOc1ccccc1CN1CCCn2c(c3c(=O)n(-c4ccccc4Cl)[nH]c3cc2=O)C1
InChIInChI=1S/C24H23ClN4O3/c1-32-21-10-5-2-7-16(21)14-27-11-6-12-28-20(15-27)23-18(13-22(28)30)26-29(24(23)31)19-9-4-3-8-17(19)25/h2-5,7-10,13,26H,6,11-12,14-15H2,1H3
InChIKeyYTGBUSQTIGZPPO-UHFFFAOYSA-N
XLogP3.55
TPSA72.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.93
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_65_B(7)', 'substructure': 'N/A'}

Analyze 4-(2-chlorophenyl)-13-[(2-methoxyphenyl)methyl]-4,5,9,13-tetrazatricyclo[7.5.0.02,6]tetradeca-1,6-diene-3,8-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chlorophenyl)-13-[(2-methoxyphenyl)methyl]-4,5,9,13-tetrazatricyclo[7.5.0.02,6]tetradeca-1,6-diene-3,8-dione?
The IUPAC name of 4-(2-chlorophenyl)-13-[(2-methoxyphenyl)methyl]-4,5,9,13-tetrazatricyclo[7.5.0.02,6]tetradeca-1,6-diene-3,8-dione (CID 51035929) is 4-(2-chlorophenyl)-13-[(2-methoxyphenyl)methyl]-4,5,9,13-tetrazatricyclo[7.5.0.02,6]tetradeca-1,6-diene-3,8-dione.
What is the SMILES notation for 4-(2-chlorophenyl)-13-[(2-methoxyphenyl)methyl]-4,5,9,13-tetrazatricyclo[7.5.0.02,6]tetradeca-1,6-diene-3,8-dione?
The canonical SMILES for 4-(2-chlorophenyl)-13-[(2-methoxyphenyl)methyl]-4,5,9,13-tetrazatricyclo[7.5.0.02,6]tetradeca-1,6-diene-3,8-dione is COc1ccccc1CN1CCCn2c(c3c(=O)n(-c4ccccc4Cl)[nH]c3cc2=O)C1.
What is the InChIKey of 4-(2-chlorophenyl)-13-[(2-methoxyphenyl)methyl]-4,5,9,13-tetrazatricyclo[7.5.0.02,6]tetradeca-1,6-diene-3,8-dione?
The InChIKey is YTGBUSQTIGZPPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN4O3/c1-32-21-10-5-2-7-16(21)14-27-11-6-12-28-20(15-27)23-18(13-22(28)30)26-29(24(23)31)19-9-4-3-8-17(19)25/h2-5,7-10,13,26H,6,11-12,14-15H2,1H3.
What are the key properties of 4-(2-chlorophenyl)-13-[(2-methoxyphenyl)methyl]-4,5,9,13-tetrazatricyclo[7.5.0.02,6]tetradeca-1,6-diene-3,8-dione?
4-(2-chlorophenyl)-13-[(2-methoxyphenyl)methyl]-4,5,9,13-tetrazatricyclo[7.5.0.02,6]tetradeca-1,6-diene-3,8-dione has a molecular weight of 450.93 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chlorophenyl)-13-[(2-methoxyphenyl)methyl]-4,5,9,13-tetrazatricyclo[7.5.0.02,6]tetradeca-1,6-diene-3,8-dione is sourced from PubChem (CID 51035929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).