6-chloro-7-fluoro-3,12,14-triazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),4,6,8,11,13,15,17,19-nonaene-2,10-dione

C18H7ClFN3O2 — CID 147249676

IUPAC6-chloro-7-fluoro-3,12,14-triazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),4,6,8,11,13,15,17,19-nonaene-2,10-dione
SMILESO=C1c2cc(F)c(Cl)cc2-n2c1nc1nc3ccccc3cc1c2=O
InChIInChI=1S/C18H7ClFN3O2/c19-11-7-14-9(6-12(11)20)15(24)17-22-16-10(18(25)23(14)17)5-8-3-1-2-4-13(8)21-16/h1-7H
InChIKeyCMLACWPUXBUJNC-UHFFFAOYSA-N
MW351.72 g/mol
LogP3.27
Rot. Bonds

About 6-chloro-7-fluoro-3,12,14-triazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),4,6,8,11,13,15,17,19-nonaene-2,10-dione

6-chloro-7-fluoro-3,12,14-triazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),4,6,8,11,13,15,17,19-nonaene-2,10-dione (PubChem CID 147249676) has the molecular formula C18H7ClFN3O2 and a molecular weight of 351.72 g/mol. Its IUPAC name is 6-chloro-7-fluoro-3,12,14-triazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),4,6,8,11,13,15,17,19-nonaene-2,10-dione.

Molecular Properties

Compound Name6-chloro-7-fluoro-3,12,14-triazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),4,6,8,11,13,15,17,19-nonaene-2,10-dione
PubChem CID147249676
Molecular FormulaC18H7ClFN3O2
Molecular Weight351.72 g/mol
Exact Mass351.02
IUPAC Name6-chloro-7-fluoro-3,12,14-triazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),4,6,8,11,13,15,17,19-nonaene-2,10-dione
SMILESO=C1c2cc(F)c(Cl)cc2-n2c1nc1nc3ccccc3cc1c2=O
InChIInChI=1S/C18H7ClFN3O2/c19-11-7-14-9(6-12(11)20)15(24)17-22-16-10(18(25)23(14)17)5-8-3-1-2-4-13(8)21-16/h1-7H
InChIKeyCMLACWPUXBUJNC-UHFFFAOYSA-N
XLogP3.27
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.72
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-chloro-7-fluoro-3,12,14-triazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),4,6,8,11,13,15,17,19-nonaene-2,10-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-fluoro-3,12,14-triazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),4,6,8,11,13,15,17,19-nonaene-2,10-dione?
The IUPAC name of 6-chloro-7-fluoro-3,12,14-triazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),4,6,8,11,13,15,17,19-nonaene-2,10-dione (CID 147249676) is 6-chloro-7-fluoro-3,12,14-triazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),4,6,8,11,13,15,17,19-nonaene-2,10-dione.
What is the SMILES notation for 6-chloro-7-fluoro-3,12,14-triazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),4,6,8,11,13,15,17,19-nonaene-2,10-dione?
The canonical SMILES for 6-chloro-7-fluoro-3,12,14-triazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),4,6,8,11,13,15,17,19-nonaene-2,10-dione is O=C1c2cc(F)c(Cl)cc2-n2c1nc1nc3ccccc3cc1c2=O.
What is the InChIKey of 6-chloro-7-fluoro-3,12,14-triazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),4,6,8,11,13,15,17,19-nonaene-2,10-dione?
The InChIKey is CMLACWPUXBUJNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H7ClFN3O2/c19-11-7-14-9(6-12(11)20)15(24)17-22-16-10(18(25)23(14)17)5-8-3-1-2-4-13(8)21-16/h1-7H.
What are the key properties of 6-chloro-7-fluoro-3,12,14-triazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),4,6,8,11,13,15,17,19-nonaene-2,10-dione?
6-chloro-7-fluoro-3,12,14-triazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),4,6,8,11,13,15,17,19-nonaene-2,10-dione has a molecular weight of 351.72 g/mol, XLogP of 3.27, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-fluoro-3,12,14-triazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),4,6,8,11,13,15,17,19-nonaene-2,10-dione is sourced from PubChem (CID 147249676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).