17-amino-6-chloro-3,10,17-triazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4(9),5,7,12,14,19(23),20-nonaene-11,16,18-trione

C20H9ClN4O3 — CID 2226028

IUPAC17-amino-6-chloro-3,10,17-triazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4(9),5,7,12,14,19(23),20-nonaene-11,16,18-trione
SMILESNN1C(=O)c2ccc3c(=O)n4c5ccc(Cl)cc5nc4c4ccc(c2c34)C1=O
InChIInChI=1S/C20H9ClN4O3/c21-8-1-6-14-13(7-8)23-17-9-2-3-11-16-12(20(28)25(22)19(11)27)5-4-10(15(9)16)18(26)24(14)17/h1-7H,22H2
InChIKeyDOBGAAROTDRFNO-UHFFFAOYSA-N
MW388.77 g/mol
LogP2.71
Rot. Bonds

About 17-amino-6-chloro-3,10,17-triazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4(9),5,7,12,14,19(23),20-nonaene-11,16,18-trione

17-amino-6-chloro-3,10,17-triazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4(9),5,7,12,14,19(23),20-nonaene-11,16,18-trione (PubChem CID 2226028) has the molecular formula C20H9ClN4O3 and a molecular weight of 388.77 g/mol. Its IUPAC name is 17-amino-6-chloro-3,10,17-triazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4(9),5,7,12,14,19(23),20-nonaene-11,16,18-trione.

Molecular Properties

Compound Name17-amino-6-chloro-3,10,17-triazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4(9),5,7,12,14,19(23),20-nonaene-11,16,18-trione
PubChem CID2226028
Molecular FormulaC20H9ClN4O3
Molecular Weight388.77 g/mol
Exact Mass388.04
IUPAC Name17-amino-6-chloro-3,10,17-triazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4(9),5,7,12,14,19(23),20-nonaene-11,16,18-trione
SMILESNN1C(=O)c2ccc3c(=O)n4c5ccc(Cl)cc5nc4c4ccc(c2c34)C1=O
InChIInChI=1S/C20H9ClN4O3/c21-8-1-6-14-13(7-8)23-17-9-2-3-11-16-12(20(28)25(22)19(11)27)5-4-10(15(9)16)18(26)24(14)17/h1-7H,22H2
InChIKeyDOBGAAROTDRFNO-UHFFFAOYSA-N
XLogP2.71
TPSA97.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.77
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 17-amino-6-chloro-3,10,17-triazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4(9),5,7,12,14,19(23),20-nonaene-11,16,18-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 17-amino-6-chloro-3,10,17-triazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4(9),5,7,12,14,19(23),20-nonaene-11,16,18-trione?
The IUPAC name of 17-amino-6-chloro-3,10,17-triazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4(9),5,7,12,14,19(23),20-nonaene-11,16,18-trione (CID 2226028) is 17-amino-6-chloro-3,10,17-triazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4(9),5,7,12,14,19(23),20-nonaene-11,16,18-trione.
What is the SMILES notation for 17-amino-6-chloro-3,10,17-triazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4(9),5,7,12,14,19(23),20-nonaene-11,16,18-trione?
The canonical SMILES for 17-amino-6-chloro-3,10,17-triazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4(9),5,7,12,14,19(23),20-nonaene-11,16,18-trione is NN1C(=O)c2ccc3c(=O)n4c5ccc(Cl)cc5nc4c4ccc(c2c34)C1=O.
What is the InChIKey of 17-amino-6-chloro-3,10,17-triazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4(9),5,7,12,14,19(23),20-nonaene-11,16,18-trione?
The InChIKey is DOBGAAROTDRFNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H9ClN4O3/c21-8-1-6-14-13(7-8)23-17-9-2-3-11-16-12(20(28)25(22)19(11)27)5-4-10(15(9)16)18(26)24(14)17/h1-7H,22H2.
What are the key properties of 17-amino-6-chloro-3,10,17-triazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4(9),5,7,12,14,19(23),20-nonaene-11,16,18-trione?
17-amino-6-chloro-3,10,17-triazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4(9),5,7,12,14,19(23),20-nonaene-11,16,18-trione has a molecular weight of 388.77 g/mol, XLogP of 2.71, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 17-amino-6-chloro-3,10,17-triazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4(9),5,7,12,14,19(23),20-nonaene-11,16,18-trione is sourced from PubChem (CID 2226028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).