CID 166549351

C18H14BBrFN6 — CID 166549351

IUPAC—
SMILESCc1nnc2nc(N3CC[B]Cc4c3ccnc4Br)c3cc(F)ccc3n12
InChIInChI=1S/C18H14BBrFN6/c1-10-24-25-18-23-17(12-8-11(21)2-3-15(12)27(10)18)26-7-5-19-9-13-14(26)4-6-22-16(13)20/h2-4,6,8H,5,7,9H2,1H3
InChIKeyITQFVNRRUNESJW-UHFFFAOYSA-N
MW424.07 g/mol
LogP3.66
Rot. Bonds1

About CID 166549351

CID 166549351 (PubChem CID 166549351) has the molecular formula C18H14BBrFN6 and a molecular weight of 424.07 g/mol.

Molecular Properties

Compound NameCID 166549351
PubChem CID166549351
Molecular FormulaC18H14BBrFN6
Molecular Weight424.07 g/mol
Exact Mass423.05
IUPAC Name—
SMILESCc1nnc2nc(N3CC[B]Cc4c3ccnc4Br)c3cc(F)ccc3n12
InChIInChI=1S/C18H14BBrFN6/c1-10-24-25-18-23-17(12-8-11(21)2-3-15(12)27(10)18)26-7-5-19-9-13-14(26)4-6-22-16(13)20/h2-4,6,8H,5,7,9H2,1H3
InChIKeyITQFVNRRUNESJW-UHFFFAOYSA-N
XLogP3.66
TPSA59.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.07
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

7-fluoro-1-methyl-5-[5-(4,4,4-trifluoro-3,3-dimethylbutyl)-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline
CID 156557718
7-fluoro-1-methyl-5-[4-methyl-6-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]-3,5-dihydro-2H-1,4-benzodiazepin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline
CID 166549394
1-[1-(7-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-3,4-dihydro-2H-1,7-naphthyridin-5-yl]-2-methylbut-3-yn-2-ol
CID 175790124
5-[5-[2-[1-(difluoromethyl)cyclopropyl]ethynyl]-3,4-dihydro-2H-1,7-naphthyridin-1-yl]-7-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazoline
CID 156536847
7-fluoro-5-[7-fluoro-5-[2-[1-(trifluoromethyl)cyclopropyl]ethyl]-3,4-dihydro-2H-quinolin-1-yl]-1-methyl-[1,2,4]triazolo[4,3-a]quinazoline
CID 156557717
4-(7-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-8-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)-2,3-dihydro-1,4-benzoxazine
CID 156800434
7-fluoro-5-(7-fluoro-5-methyl-3,4-dihydro-2H-quinolin-1-yl)-[1,2,4]triazolo[4,3-a]quinazoline
CID 156557132
1-chloro-7-fluoro-5-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)-[1,2,4]triazolo[4,3-a]quinazoline
CID 175789976
5-(6-bromo-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazoline
CID 156557403
8-bromo-4-(7-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-2,3-dihydro-1,4-benzoxazine
CID 156537464
1-chloro-7-fluoro-5-[5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline
CID 175789968
4-[1-(7-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-3,4-dihydro-2H-1,7-naphthyridin-5-yl]-2-methylbutan-2-ol
CID 156557348

Frequently Asked Questions

What is the IUPAC name of CID 166549351?
The IUPAC name of CID 166549351 (CID 166549351) is not available.
What is the SMILES notation for CID 166549351?
The canonical SMILES for CID 166549351 is Cc1nnc2nc(N3CC[B]Cc4c3ccnc4Br)c3cc(F)ccc3n12.
What is the InChIKey of CID 166549351?
The InChIKey is ITQFVNRRUNESJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BBrFN6/c1-10-24-25-18-23-17(12-8-11(21)2-3-15(12)27(10)18)26-7-5-19-9-13-14(26)4-6-22-16(13)20/h2-4,6,8H,5,7,9H2,1H3.
What are the key properties of CID 166549351?
CID 166549351 has a molecular weight of 424.07 g/mol, XLogP of 3.66, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 166549351 is sourced from PubChem (CID 166549351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).