5-chloro-13-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaene-12,14-dione

C21H12ClN3O2 — CID 139585182

IUPAC5-chloro-13-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaene-12,14-dione
SMILESCN1C(=O)c2c(c3c4cccc(Cl)c4[nH]c3c3[nH]c4ccccc4c23)C1=O
InChIInChI=1S/C21H12ClN3O2/c1-25-20(26)15-13-9-5-2-3-8-12(9)23-18(13)19-14(16(15)21(25)27)10-6-4-7-11(22)17(10)24-19/h2-8,23-24H,1H3
InChIKeyBPZVYXQGAYYXGA-UHFFFAOYSA-N
MW373.80 g/mol
LogP4.83
Rot. Bonds

About 5-chloro-13-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaene-12,14-dione

5-chloro-13-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaene-12,14-dione (PubChem CID 139585182) has the molecular formula C21H12ClN3O2 and a molecular weight of 373.80 g/mol. Its IUPAC name is 5-chloro-13-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaene-12,14-dione.

Molecular Properties

Compound Name5-chloro-13-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaene-12,14-dione
PubChem CID139585182
Molecular FormulaC21H12ClN3O2
Molecular Weight373.80 g/mol
Exact Mass373.06
IUPAC Name5-chloro-13-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaene-12,14-dione
SMILESCN1C(=O)c2c(c3c4cccc(Cl)c4[nH]c3c3[nH]c4ccccc4c23)C1=O
InChIInChI=1S/C21H12ClN3O2/c1-25-20(26)15-13-9-5-2-3-8-12(9)23-18(13)19-14(16(15)21(25)27)10-6-4-7-11(22)17(10)24-19/h2-8,23-24H,1H3
InChIKeyBPZVYXQGAYYXGA-UHFFFAOYSA-N
XLogP4.83
TPSA68.96 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.80
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-chloro-13-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaene-12,14-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-13-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaene-12,14-dione?
The IUPAC name of 5-chloro-13-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaene-12,14-dione (CID 139585182) is 5-chloro-13-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaene-12,14-dione.
What is the SMILES notation for 5-chloro-13-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaene-12,14-dione?
The canonical SMILES for 5-chloro-13-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaene-12,14-dione is CN1C(=O)c2c(c3c4cccc(Cl)c4[nH]c3c3[nH]c4ccccc4c23)C1=O.
What is the InChIKey of 5-chloro-13-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaene-12,14-dione?
The InChIKey is BPZVYXQGAYYXGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12ClN3O2/c1-25-20(26)15-13-9-5-2-3-8-12(9)23-18(13)19-14(16(15)21(25)27)10-6-4-7-11(22)17(10)24-19/h2-8,23-24H,1H3.
What are the key properties of 5-chloro-13-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaene-12,14-dione?
5-chloro-13-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaene-12,14-dione has a molecular weight of 373.80 g/mol, XLogP of 4.83, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-13-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaene-12,14-dione is sourced from PubChem (CID 139585182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).