CID 175616328

C15H7B2BrF4N2O — CID 175616328

IUPAC—
SMILES[B]C1([B])c2ncccc2C(=O)N1Cc1c(F)cc(Br)cc1C(F)(F)F
InChIInChI=1S/C15H7B2BrF4N2O/c16-14(17)12-8(2-1-3-23-12)13(25)24(14)6-9-10(15(20,21)22)4-7(18)5-11(9)19/h1-5H,6H2
InChIKeyJLXZNFQHBHOURM-UHFFFAOYSA-N
MW408.75 g/mol
LogP3.11
Rot. Bonds2

About CID 175616328

CID 175616328 (PubChem CID 175616328) has the molecular formula C15H7B2BrF4N2O and a molecular weight of 408.75 g/mol.

Molecular Properties

Compound NameCID 175616328
PubChem CID175616328
Molecular FormulaC15H7B2BrF4N2O
Molecular Weight408.75 g/mol
Exact Mass407.99
IUPAC Name—
SMILES[B]C1([B])c2ncccc2C(=O)N1Cc1c(F)cc(Br)cc1C(F)(F)F
InChIInChI=1S/C15H7B2BrF4N2O/c16-14(17)12-8(2-1-3-23-12)13(25)24(14)6-9-10(15(20,21)22)4-7(18)5-11(9)19/h1-5H,6H2
InChIKeyJLXZNFQHBHOURM-UHFFFAOYSA-N
XLogP3.11
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.75
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

CID 171528510
CID 171528510
6-[[4-bromo-2-fluoro-6-(trifluoromethyl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 171527956
CID 175616439
CID 175616439
CID 175616457
CID 175616457
CID 166076832
CID 166076832
CID 175616577
CID 175616577
CID 175616533
CID 175616533
CID 166076412
CID 166076412
CID 166076390
CID 166076390
6-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-(trifluoromethyl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 171527982
6-[[2-fluoro-6-methyl-4-[2-(trihydroxymethyl)indazol-4-yl]phenyl]methyl]-7,7-dihydroxypyrrolo[3,4-b]pyridin-5-one
CID 166076613
6-[(4-bromo-2-cyclopentyl-6-fluorophenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 171528144

Frequently Asked Questions

What is the IUPAC name of CID 175616328?
The IUPAC name of CID 175616328 (CID 175616328) is not available.
What is the SMILES notation for CID 175616328?
The canonical SMILES for CID 175616328 is [B]C1([B])c2ncccc2C(=O)N1Cc1c(F)cc(Br)cc1C(F)(F)F.
What is the InChIKey of CID 175616328?
The InChIKey is JLXZNFQHBHOURM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H7B2BrF4N2O/c16-14(17)12-8(2-1-3-23-12)13(25)24(14)6-9-10(15(20,21)22)4-7(18)5-11(9)19/h1-5H,6H2.
What are the key properties of CID 175616328?
CID 175616328 has a molecular weight of 408.75 g/mol, XLogP of 3.11, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 175616328 is sourced from PubChem (CID 175616328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).