13-chloro-5,7-dipropyl-1,5,7,9-tetrazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraene-2,4,6-trione

C16H17ClN4O3 — CID 10427866

IUPAC13-chloro-5,7-dipropyl-1,5,7,9-tetrazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraene-2,4,6-trione
SMILESCCCn1c(=O)c2c(=O)n3cc(Cl)ccc3nc2n(CCC)c1=O
InChIInChI=1S/C16H17ClN4O3/c1-3-7-19-13-12(14(22)20(8-4-2)16(19)24)15(23)21-9-10(17)5-6-11(21)18-13/h5-6,9H,3-4,7-8H2,1-2H3
InChIKeyNQBBFDRBYCAFFC-UHFFFAOYSA-N
MW348.79 g/mol
LogP1.64
Rot. Bonds4

About 13-chloro-5,7-dipropyl-1,5,7,9-tetrazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraene-2,4,6-trione

13-chloro-5,7-dipropyl-1,5,7,9-tetrazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraene-2,4,6-trione (PubChem CID 10427866) has the molecular formula C16H17ClN4O3 and a molecular weight of 348.79 g/mol. Its IUPAC name is 13-chloro-5,7-dipropyl-1,5,7,9-tetrazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraene-2,4,6-trione.

Molecular Properties

Compound Name13-chloro-5,7-dipropyl-1,5,7,9-tetrazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraene-2,4,6-trione
PubChem CID10427866
Molecular FormulaC16H17ClN4O3
Molecular Weight348.79 g/mol
Exact Mass348.10
IUPAC Name13-chloro-5,7-dipropyl-1,5,7,9-tetrazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraene-2,4,6-trione
SMILESCCCn1c(=O)c2c(=O)n3cc(Cl)ccc3nc2n(CCC)c1=O
InChIInChI=1S/C16H17ClN4O3/c1-3-7-19-13-12(14(22)20(8-4-2)16(19)24)15(23)21-9-10(17)5-6-11(21)18-13/h5-6,9H,3-4,7-8H2,1-2H3
InChIKeyNQBBFDRBYCAFFC-UHFFFAOYSA-N
XLogP1.64
TPSA78.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.79
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 13-chloro-5,7-dipropyl-1,5,7,9-tetrazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraene-2,4,6-trione with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 13-chloro-5,7-dipropyl-1,5,7,9-tetrazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraene-2,4,6-trione?
The IUPAC name of 13-chloro-5,7-dipropyl-1,5,7,9-tetrazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraene-2,4,6-trione (CID 10427866) is 13-chloro-5,7-dipropyl-1,5,7,9-tetrazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraene-2,4,6-trione.
What is the SMILES notation for 13-chloro-5,7-dipropyl-1,5,7,9-tetrazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraene-2,4,6-trione?
The canonical SMILES for 13-chloro-5,7-dipropyl-1,5,7,9-tetrazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraene-2,4,6-trione is CCCn1c(=O)c2c(=O)n3cc(Cl)ccc3nc2n(CCC)c1=O.
What is the InChIKey of 13-chloro-5,7-dipropyl-1,5,7,9-tetrazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraene-2,4,6-trione?
The InChIKey is NQBBFDRBYCAFFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN4O3/c1-3-7-19-13-12(14(22)20(8-4-2)16(19)24)15(23)21-9-10(17)5-6-11(21)18-13/h5-6,9H,3-4,7-8H2,1-2H3.
What are the key properties of 13-chloro-5,7-dipropyl-1,5,7,9-tetrazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraene-2,4,6-trione?
13-chloro-5,7-dipropyl-1,5,7,9-tetrazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraene-2,4,6-trione has a molecular weight of 348.79 g/mol, XLogP of 1.64, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 13-chloro-5,7-dipropyl-1,5,7,9-tetrazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraene-2,4,6-trione is sourced from PubChem (CID 10427866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).