8-(3-bromo-2-chloro-6-fluorophenyl)-3,4,7,9,12,13-hexazatetracyclo[7.5.1.02,6.012,15]pentadeca-1(15),2(6),4,7,13-pentaene

C15H9BrClFN6 — CID 163302663

IUPAC8-(3-bromo-2-chloro-6-fluorophenyl)-3,4,7,9,12,13-hexazatetracyclo[7.5.1.02,6.012,15]pentadeca-1(15),2(6),4,7,13-pentaene
SMILESFc1ccc(Br)c(Cl)c1C1=Nc2cn[nH]c2-c2cnn3c2N1CC3
InChIInChI=1S/C15H9BrClFN6/c16-8-1-2-9(18)11(12(8)17)14-21-10-6-19-22-13(10)7-5-20-24-4-3-23(14)15(7)24/h1-2,5-6H,3-4H2,(H,19,22)
InChIKeyNHZZYGVEJFQSNM-UHFFFAOYSA-N
MW407.63 g/mol
LogP3.74
Rot. Bonds1

About 8-(3-bromo-2-chloro-6-fluorophenyl)-3,4,7,9,12,13-hexazatetracyclo[7.5.1.02,6.012,15]pentadeca-1(15),2(6),4,7,13-pentaene

8-(3-bromo-2-chloro-6-fluorophenyl)-3,4,7,9,12,13-hexazatetracyclo[7.5.1.02,6.012,15]pentadeca-1(15),2(6),4,7,13-pentaene (PubChem CID 163302663) has the molecular formula C15H9BrClFN6 and a molecular weight of 407.63 g/mol. Its IUPAC name is 8-(3-bromo-2-chloro-6-fluorophenyl)-3,4,7,9,12,13-hexazatetracyclo[7.5.1.02,6.012,15]pentadeca-1(15),2(6),4,7,13-pentaene.

Molecular Properties

Compound Name8-(3-bromo-2-chloro-6-fluorophenyl)-3,4,7,9,12,13-hexazatetracyclo[7.5.1.02,6.012,15]pentadeca-1(15),2(6),4,7,13-pentaene
PubChem CID163302663
Molecular FormulaC15H9BrClFN6
Molecular Weight407.63 g/mol
Exact Mass405.97
IUPAC Name8-(3-bromo-2-chloro-6-fluorophenyl)-3,4,7,9,12,13-hexazatetracyclo[7.5.1.02,6.012,15]pentadeca-1(15),2(6),4,7,13-pentaene
SMILESFc1ccc(Br)c(Cl)c1C1=Nc2cn[nH]c2-c2cnn3c2N1CC3
InChIInChI=1S/C15H9BrClFN6/c16-8-1-2-9(18)11(12(8)17)14-21-10-6-19-22-13(10)7-5-20-24-4-3-23(14)15(7)24/h1-2,5-6H,3-4H2,(H,19,22)
InChIKeyNHZZYGVEJFQSNM-UHFFFAOYSA-N
XLogP3.74
TPSA62.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.63
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 8-(3-bromo-2-chloro-6-fluorophenyl)-3,4,7,9,12,13-hexazatetracyclo[7.5.1.02,6.012,15]pentadeca-1(15),2(6),4,7,13-pentaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-(3-bromo-2-chloro-6-fluorophenyl)-3,4,7,9,12,13-hexazatetracyclo[7.5.1.02,6.012,15]pentadeca-1(15),2(6),4,7,13-pentaene?
The IUPAC name of 8-(3-bromo-2-chloro-6-fluorophenyl)-3,4,7,9,12,13-hexazatetracyclo[7.5.1.02,6.012,15]pentadeca-1(15),2(6),4,7,13-pentaene (CID 163302663) is 8-(3-bromo-2-chloro-6-fluorophenyl)-3,4,7,9,12,13-hexazatetracyclo[7.5.1.02,6.012,15]pentadeca-1(15),2(6),4,7,13-pentaene.
What is the SMILES notation for 8-(3-bromo-2-chloro-6-fluorophenyl)-3,4,7,9,12,13-hexazatetracyclo[7.5.1.02,6.012,15]pentadeca-1(15),2(6),4,7,13-pentaene?
The canonical SMILES for 8-(3-bromo-2-chloro-6-fluorophenyl)-3,4,7,9,12,13-hexazatetracyclo[7.5.1.02,6.012,15]pentadeca-1(15),2(6),4,7,13-pentaene is Fc1ccc(Br)c(Cl)c1C1=Nc2cn[nH]c2-c2cnn3c2N1CC3.
What is the InChIKey of 8-(3-bromo-2-chloro-6-fluorophenyl)-3,4,7,9,12,13-hexazatetracyclo[7.5.1.02,6.012,15]pentadeca-1(15),2(6),4,7,13-pentaene?
The InChIKey is NHZZYGVEJFQSNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9BrClFN6/c16-8-1-2-9(18)11(12(8)17)14-21-10-6-19-22-13(10)7-5-20-24-4-3-23(14)15(7)24/h1-2,5-6H,3-4H2,(H,19,22).
What are the key properties of 8-(3-bromo-2-chloro-6-fluorophenyl)-3,4,7,9,12,13-hexazatetracyclo[7.5.1.02,6.012,15]pentadeca-1(15),2(6),4,7,13-pentaene?
8-(3-bromo-2-chloro-6-fluorophenyl)-3,4,7,9,12,13-hexazatetracyclo[7.5.1.02,6.012,15]pentadeca-1(15),2(6),4,7,13-pentaene has a molecular weight of 407.63 g/mol, XLogP of 3.74, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-bromo-2-chloro-6-fluorophenyl)-3,4,7,9,12,13-hexazatetracyclo[7.5.1.02,6.012,15]pentadeca-1(15),2(6),4,7,13-pentaene is sourced from PubChem (CID 163302663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).