8-(3-bromo-2,6-difluorophenyl)-5-methyl-3,4,7,9,12,13-hexazatetracyclo[7.5.1.02,6.012,15]pentadeca-1(15),2,5,7,13-pentaene

C16H11BrF2N6 — CID 174194972

IUPAC8-(3-bromo-2,6-difluorophenyl)-5-methyl-3,4,7,9,12,13-hexazatetracyclo[7.5.1.02,6.012,15]pentadeca-1(15),2,5,7,13-pentaene
SMILESCc1[nH]nc2c1N=C(c1c(F)ccc(Br)c1F)N1CCn3ncc-2c31
InChIInChI=1S/C16H11BrF2N6/c1-7-13-14(23-22-7)8-6-20-25-5-4-24(16(8)25)15(21-13)11-10(18)3-2-9(17)12(11)19/h2-3,6H,4-5H2,1H3,(H,22,23)
InChIKeyKBKNFQUOVYGQBA-UHFFFAOYSA-N
MW405.21 g/mol
LogP3.53
Rot. Bonds1

About 8-(3-bromo-2,6-difluorophenyl)-5-methyl-3,4,7,9,12,13-hexazatetracyclo[7.5.1.02,6.012,15]pentadeca-1(15),2,5,7,13-pentaene

8-(3-bromo-2,6-difluorophenyl)-5-methyl-3,4,7,9,12,13-hexazatetracyclo[7.5.1.02,6.012,15]pentadeca-1(15),2,5,7,13-pentaene (PubChem CID 174194972) has the molecular formula C16H11BrF2N6 and a molecular weight of 405.21 g/mol. Its IUPAC name is 8-(3-bromo-2,6-difluorophenyl)-5-methyl-3,4,7,9,12,13-hexazatetracyclo[7.5.1.02,6.012,15]pentadeca-1(15),2,5,7,13-pentaene.

Molecular Properties

Compound Name8-(3-bromo-2,6-difluorophenyl)-5-methyl-3,4,7,9,12,13-hexazatetracyclo[7.5.1.02,6.012,15]pentadeca-1(15),2,5,7,13-pentaene
PubChem CID174194972
Molecular FormulaC16H11BrF2N6
Molecular Weight405.21 g/mol
Exact Mass404.02
IUPAC Name8-(3-bromo-2,6-difluorophenyl)-5-methyl-3,4,7,9,12,13-hexazatetracyclo[7.5.1.02,6.012,15]pentadeca-1(15),2,5,7,13-pentaene
SMILESCc1[nH]nc2c1N=C(c1c(F)ccc(Br)c1F)N1CCn3ncc-2c31
InChIInChI=1S/C16H11BrF2N6/c1-7-13-14(23-22-7)8-6-20-25-5-4-24(16(8)25)15(21-13)11-10(18)3-2-9(17)12(11)19/h2-3,6H,4-5H2,1H3,(H,22,23)
InChIKeyKBKNFQUOVYGQBA-UHFFFAOYSA-N
XLogP3.53
TPSA62.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.21
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-(3-bromo-2,6-difluorophenyl)-5-methyl-3,4,7,9,12,13-hexazatetracyclo[7.5.1.02,6.012,15]pentadeca-1(15),2,5,7,13-pentaene?
The IUPAC name of 8-(3-bromo-2,6-difluorophenyl)-5-methyl-3,4,7,9,12,13-hexazatetracyclo[7.5.1.02,6.012,15]pentadeca-1(15),2,5,7,13-pentaene (CID 174194972) is 8-(3-bromo-2,6-difluorophenyl)-5-methyl-3,4,7,9,12,13-hexazatetracyclo[7.5.1.02,6.012,15]pentadeca-1(15),2,5,7,13-pentaene.
What is the SMILES notation for 8-(3-bromo-2,6-difluorophenyl)-5-methyl-3,4,7,9,12,13-hexazatetracyclo[7.5.1.02,6.012,15]pentadeca-1(15),2,5,7,13-pentaene?
The canonical SMILES for 8-(3-bromo-2,6-difluorophenyl)-5-methyl-3,4,7,9,12,13-hexazatetracyclo[7.5.1.02,6.012,15]pentadeca-1(15),2,5,7,13-pentaene is Cc1[nH]nc2c1N=C(c1c(F)ccc(Br)c1F)N1CCn3ncc-2c31.
What is the InChIKey of 8-(3-bromo-2,6-difluorophenyl)-5-methyl-3,4,7,9,12,13-hexazatetracyclo[7.5.1.02,6.012,15]pentadeca-1(15),2,5,7,13-pentaene?
The InChIKey is KBKNFQUOVYGQBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrF2N6/c1-7-13-14(23-22-7)8-6-20-25-5-4-24(16(8)25)15(21-13)11-10(18)3-2-9(17)12(11)19/h2-3,6H,4-5H2,1H3,(H,22,23).
What are the key properties of 8-(3-bromo-2,6-difluorophenyl)-5-methyl-3,4,7,9,12,13-hexazatetracyclo[7.5.1.02,6.012,15]pentadeca-1(15),2,5,7,13-pentaene?
8-(3-bromo-2,6-difluorophenyl)-5-methyl-3,4,7,9,12,13-hexazatetracyclo[7.5.1.02,6.012,15]pentadeca-1(15),2,5,7,13-pentaene has a molecular weight of 405.21 g/mol, XLogP of 3.53, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-bromo-2,6-difluorophenyl)-5-methyl-3,4,7,9,12,13-hexazatetracyclo[7.5.1.02,6.012,15]pentadeca-1(15),2,5,7,13-pentaene is sourced from PubChem (CID 174194972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).