2-bromo-4-[[2-[(1S)-6-chloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]amino]-5-fluorobenzonitrile

C19H16BrClFN3O — CID 178029762

IUPAC2-bromo-4-[[2-[(1S)-6-chloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]amino]-5-fluorobenzonitrile
SMILESC[C@H]1c2ccc(Cl)cc2CCN1C(=O)CNc1cc(Br)c(C#N)cc1F
InChIInChI=1S/C19H16BrClFN3O/c1-11-15-3-2-14(21)6-12(15)4-5-25(11)19(26)10-24-18-8-16(20)13(9-23)7-17(18)22/h2-3,6-8,11,24H,4-5,10H2,1H3/t11-/m0/s1
InChIKeyVSHQGSGXXPNHGK-NSHDSACASA-N
MW436.71 g/mol
LogP4.67
Rot. Bonds3

About 2-bromo-4-[[2-[(1S)-6-chloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]amino]-5-fluorobenzonitrile

2-bromo-4-[[2-[(1S)-6-chloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]amino]-5-fluorobenzonitrile (PubChem CID 178029762) has the molecular formula C19H16BrClFN3O and a molecular weight of 436.71 g/mol. Its IUPAC name is 2-bromo-4-[[2-[(1S)-6-chloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]amino]-5-fluorobenzonitrile.

Molecular Properties

Compound Name2-bromo-4-[[2-[(1S)-6-chloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]amino]-5-fluorobenzonitrile
PubChem CID178029762
Molecular FormulaC19H16BrClFN3O
Molecular Weight436.71 g/mol
Exact Mass435.01
IUPAC Name2-bromo-4-[[2-[(1S)-6-chloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]amino]-5-fluorobenzonitrile
SMILESC[C@H]1c2ccc(Cl)cc2CCN1C(=O)CNc1cc(Br)c(C#N)cc1F
InChIInChI=1S/C19H16BrClFN3O/c1-11-15-3-2-14(21)6-12(15)4-5-25(11)19(26)10-24-18-8-16(20)13(9-23)7-17(18)22/h2-3,6-8,11,24H,4-5,10H2,1H3/t11-/m0/s1
InChIKeyVSHQGSGXXPNHGK-NSHDSACASA-N
XLogP4.67
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.71
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-bromo-4-[[2-[(1S)-6-chloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]amino]-5-fluorobenzonitrile with MolForge

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Launch Full Analysis

Related Compounds

3-(3-aminopropyl)-6-[[2-[(1S)-6-chloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]amino]-7-fluoro-2H-isoquinolin-1-one
CID 178029361
3-(4-acetylpiperazine-1-carbonyl)-6-[[2-[(1S)-6-chloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]amino]-7-fluoro-2H-isoquinolin-1-one
CID 178029120
6-[[2-[(1S)-6-chloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]amino]-3-[4-(2,2-difluoroethyl)piperazine-1-carbonyl]-7-fluoro-2H-isoquinolin-1-one
CID 178029848
2-(tert-butylamino)-2-phenylacetaldehyde;4-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-5-fluoro-2-(methylamino)benzonitrile;formic acid
CID 178029687
tert-butyl formate;N-[2-cyano-5-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-4-fluorophenyl]-1-methylpyrrolidine-3-carboxamide
CID 178029844
tert-butyl (3S)-3-[[2-cyano-5-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-4-fluorophenyl]carbamoyl]piperidine-1-carboxylate
CID 178029823
3-[7-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-6-fluoro-4-oxo-3H-quinazolin-2-yl]propanenitrile
CID 178029399
6-[[2-[(1S)-6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]amino]-7-fluoro-1-oxo-2H-isoquinoline-4-carboxamide
CID 178029806
6-fluoro-2-methyl-7-[[2-(1-methyl-6-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-3H-quinazolin-4-one
CID 178029300
7-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-6-fluoro-1-methylquinazoline-2,4-dione
CID 178029743
5-[7-fluoro-6-[[2-[(1S)-1-methyl-6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]amino]-1-oxo-2H-isoquinoline-3-carbonyl]-2,5-diazabicyclo[4.1.0]heptane-2-carboxylic acid
CID 178029741
2-(5-bromo-2,4-difluoroanilino)-1-(4-methylpiperazin-1-yl)ethanone
CID 102853568

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[[2-[(1S)-6-chloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]amino]-5-fluorobenzonitrile?
The IUPAC name of 2-bromo-4-[[2-[(1S)-6-chloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]amino]-5-fluorobenzonitrile (CID 178029762) is 2-bromo-4-[[2-[(1S)-6-chloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]amino]-5-fluorobenzonitrile.
What is the SMILES notation for 2-bromo-4-[[2-[(1S)-6-chloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]amino]-5-fluorobenzonitrile?
The canonical SMILES for 2-bromo-4-[[2-[(1S)-6-chloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]amino]-5-fluorobenzonitrile is C[C@H]1c2ccc(Cl)cc2CCN1C(=O)CNc1cc(Br)c(C#N)cc1F.
What is the InChIKey of 2-bromo-4-[[2-[(1S)-6-chloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]amino]-5-fluorobenzonitrile?
The InChIKey is VSHQGSGXXPNHGK-NSHDSACASA-N. The full InChI is InChI=1S/C19H16BrClFN3O/c1-11-15-3-2-14(21)6-12(15)4-5-25(11)19(26)10-24-18-8-16(20)13(9-23)7-17(18)22/h2-3,6-8,11,24H,4-5,10H2,1H3/t11-/m0/s1.
What are the key properties of 2-bromo-4-[[2-[(1S)-6-chloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]amino]-5-fluorobenzonitrile?
2-bromo-4-[[2-[(1S)-6-chloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]amino]-5-fluorobenzonitrile has a molecular weight of 436.71 g/mol, XLogP of 4.67, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[[2-[(1S)-6-chloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]amino]-5-fluorobenzonitrile is sourced from PubChem (CID 178029762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).