CID 167657219

C38H31BBrF8N6O4 — CID 167657219

IUPAC—
SMILESCOc1cc(-c2cnc3cc(F)ccn23)cc2c1C(=O)N(CC(F)(F)F)CC2.COc1cc(Br)cc2c1C(=O)N(CC(F)(F)F)CC2.Fc1ccn2ccnc2c1.[B]
InChIInChI=1S/C19H15F4N3O2.C12H11BrF3NO2.C7H5FN2.B/c1-28-15-7-12(14-9-24-16-8-13(20)3-5-26(14)16)6-11-2-4-25(10-19(21,22)23)18(27)17(11)15;1-19-9-5-8(13)4-7-2-3-17(6-12(14,15)16)11(18)10(7)9;8-6-1-3-10-4-2-9-7(10)5-6;/h3,5-9H,2,4,10H2,1H3;4-5H,2-3,6H2,1H3;1-5H;
InChIKeyHQCRLWTUUGZXFU-UHFFFAOYSA-N
MW878.40 g/mol
LogP7.82
Rot. Bonds5

About CID 167657219

CID 167657219 (PubChem CID 167657219) has the molecular formula C38H31BBrF8N6O4 and a molecular weight of 878.40 g/mol.

Molecular Properties

Compound NameCID 167657219
PubChem CID167657219
Molecular FormulaC38H31BBrF8N6O4
Molecular Weight878.40 g/mol
Exact Mass877.16
IUPAC Name—
SMILESCOc1cc(-c2cnc3cc(F)ccn23)cc2c1C(=O)N(CC(F)(F)F)CC2.COc1cc(Br)cc2c1C(=O)N(CC(F)(F)F)CC2.Fc1ccn2ccnc2c1.[B]
InChIInChI=1S/C19H15F4N3O2.C12H11BrF3NO2.C7H5FN2.B/c1-28-15-7-12(14-9-24-16-8-13(20)3-5-26(14)16)6-11-2-4-25(10-19(21,22)23)18(27)17(11)15;1-19-9-5-8(13)4-7-2-3-17(6-12(14,15)16)11(18)10(7)9;8-6-1-3-10-4-2-9-7(10)5-6;/h3,5-9H,2,4,10H2,1H3;4-5H,2-3,6H2,1H3;1-5H;
InChIKeyHQCRLWTUUGZXFU-UHFFFAOYSA-N
XLogP7.82
TPSA93.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500878.40
LogP ≤ 57.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze CID 167657219 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

8-methoxy-6-[7-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one
CID 151186168
8-methoxy-6-(7-morpholin-4-ylimidazo[1,2-a]pyridin-3-yl)-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one
CID 170259192
8-methoxy-6-[7-[3-(methoxymethyl)azetidin-1-yl]imidazo[1,2-a]pyridin-3-yl]-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one
CID 170259185
8-methoxy-6-[7-[[(2S)-4-methylmorpholin-2-yl]methoxy]imidazo[1,2-a]pyridin-3-yl]-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one
CID 146273286
tert-butyl 3-[[3-[8-methoxy-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-6-yl]imidazo[1,2-a]pyridin-7-yl]oxymethyl]-3-methylazetidine-1-carboxylate
CID 146273350
6-bromo-8-methoxy-3,4-dihydro-2H-isoquinolin-1-one;6-bromo-8-methoxy-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one
CID 167632175
6-(2-chloropyrimidin-4-yl)-8-methoxy-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one
CID 169225803
2-(2,2-difluoroethyl)-6-[7-[2-(dimethylamino)ethoxy]imidazo[1,2-a]pyridin-3-yl]-8-methoxy-3,4-dihydroisoquinolin-1-one
CID 146273304
6-bromo-8-propan-2-yloxy-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one
CID 170259815
8-methoxy-6-(7-oxo-1H-imidazo[1,2-b]pyridazin-3-yl)-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one
CID 162620050
6-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-8-methoxy-3,4-dihydro-2H-isoquinolin-1-one;8-methoxy-6-[7-(2-morpholin-4-ylethoxy)imidazo[1,2-a]pyridin-3-yl]-3,4-dihydro-2H-isoquinolin-1-one
CID 167636324
6-bromo-8-methoxy-2-(pyridin-4-ylmethyl)-3,4-dihydroisoquinolin-1-one
CID 178067555

Frequently Asked Questions

What is the IUPAC name of CID 167657219?
The IUPAC name of CID 167657219 (CID 167657219) is not available.
What is the SMILES notation for CID 167657219?
The canonical SMILES for CID 167657219 is COc1cc(-c2cnc3cc(F)ccn23)cc2c1C(=O)N(CC(F)(F)F)CC2.COc1cc(Br)cc2c1C(=O)N(CC(F)(F)F)CC2.Fc1ccn2ccnc2c1.[B].
What is the InChIKey of CID 167657219?
The InChIKey is HQCRLWTUUGZXFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F4N3O2.C12H11BrF3NO2.C7H5FN2.B/c1-28-15-7-12(14-9-24-16-8-13(20)3-5-26(14)16)6-11-2-4-25(10-19(21,22)23)18(27)17(11)15;1-19-9-5-8(13)4-7-2-3-17(6-12(14,15)16)11(18)10(7)9;8-6-1-3-10-4-2-9-7(10)5-6;/h3,5-9H,2,4,10H2,1H3;4-5H,2-3,6H2,1H3;1-5H;.
What are the key properties of CID 167657219?
CID 167657219 has a molecular weight of 878.40 g/mol, XLogP of 7.82, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167657219 is sourced from PubChem (CID 167657219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).