tert-butyl 6-bromo-1-[[4-chloro-2-(4-fluoro-3-methylphenoxy)phenyl]methylcarbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

C29H29BrClFN2O4 — CID 166345135

IUPACtert-butyl 6-bromo-1-[[4-chloro-2-(4-fluoro-3-methylphenoxy)phenyl]methylcarbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCc1cc(Oc2cc(Cl)ccc2CNC(=O)C2c3ccc(Br)cc3CCN2C(=O)OC(C)(C)C)ccc1F
InChIInChI=1S/C29H29BrClFN2O4/c1-17-13-22(8-10-24(17)32)37-25-15-21(31)7-5-19(25)16-33-27(35)26-23-9-6-20(30)14-18(23)11-12-34(26)28(36)38-29(2,3)4/h5-10,13-15,26H,11-12,16H2,1-4H3,(H,33,35)
InChIKeyMYUQQCSFPYDESJ-UHFFFAOYSA-N
MW603.92 g/mol
LogP7.49
Rot. Bonds5

About tert-butyl 6-bromo-1-[[4-chloro-2-(4-fluoro-3-methylphenoxy)phenyl]methylcarbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl 6-bromo-1-[[4-chloro-2-(4-fluoro-3-methylphenoxy)phenyl]methylcarbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 166345135) has the molecular formula C29H29BrClFN2O4 and a molecular weight of 603.92 g/mol. Its IUPAC name is tert-butyl 6-bromo-1-[[4-chloro-2-(4-fluoro-3-methylphenoxy)phenyl]methylcarbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-bromo-1-[[4-chloro-2-(4-fluoro-3-methylphenoxy)phenyl]methylcarbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID166345135
Molecular FormulaC29H29BrClFN2O4
Molecular Weight603.92 g/mol
Exact Mass602.10
IUPAC Nametert-butyl 6-bromo-1-[[4-chloro-2-(4-fluoro-3-methylphenoxy)phenyl]methylcarbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCc1cc(Oc2cc(Cl)ccc2CNC(=O)C2c3ccc(Br)cc3CCN2C(=O)OC(C)(C)C)ccc1F
InChIInChI=1S/C29H29BrClFN2O4/c1-17-13-22(8-10-24(17)32)37-25-15-21(31)7-5-19(25)16-33-27(35)26-23-9-6-20(30)14-18(23)11-12-34(26)28(36)38-29(2,3)4/h5-10,13-15,26H,11-12,16H2,1-4H3,(H,33,35)
InChIKeyMYUQQCSFPYDESJ-UHFFFAOYSA-N
XLogP7.49
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.92
LogP ≤ 57.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl 6-bromo-1-[[4-chloro-2-(4-fluoro-3-methylphenoxy)phenyl]methylcarbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate 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

tert-butyl 1-[[4-bromo-2-(4-methylphenoxy)phenyl]methyl-methylcarbamoyl]-5,6-difluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 166346231
6-chloro-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 45480282
tert-butyl (2S)-2-[4-[[4-bromo-2-(3-chloro-4-fluorophenoxy)phenyl]methylamino]piperidine-1-carbonyl]pyrrolidine-1-carboxylate
CID 166345483
tert-butyl (1S)-6-bromo-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 135332742
tert-butyl 1-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-6-phenoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 11306502
4-bromo-1-(bromomethyl)-2-(4-fluoro-3-methylphenoxy)benzene
CID 107088968
tert-butyl (1R)-6-ethoxy-1-[[4-(1-ethoxy-2-methylpropan-2-yl)-3,5-difluorophenyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 131735747
6-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 57367955
2-O-tert-butyl 1-O-methyl (1R)-6-[(2-chlorophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[(3-chlorophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[(2,6-dichlorophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[(2-fluoro-3-methylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[(2-fluoro-4-methylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[(4-methylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate
CID 158369870
2-O-tert-butyl 1-O-ethyl 6-methoxy-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate
CID 118622757
tert-butyl 2-(4-bromo-2-fluorophenyl)pyrrolidine-1-carboxylate
CID 53419955
tert-butyl 6-[(3-chloro-2,6-difluorophenyl)methoxy]-1-cyclopentyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 58858165

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-bromo-1-[[4-chloro-2-(4-fluoro-3-methylphenoxy)phenyl]methylcarbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl 6-bromo-1-[[4-chloro-2-(4-fluoro-3-methylphenoxy)phenyl]methylcarbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 166345135) is tert-butyl 6-bromo-1-[[4-chloro-2-(4-fluoro-3-methylphenoxy)phenyl]methylcarbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl 6-bromo-1-[[4-chloro-2-(4-fluoro-3-methylphenoxy)phenyl]methylcarbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl 6-bromo-1-[[4-chloro-2-(4-fluoro-3-methylphenoxy)phenyl]methylcarbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is Cc1cc(Oc2cc(Cl)ccc2CNC(=O)C2c3ccc(Br)cc3CCN2C(=O)OC(C)(C)C)ccc1F.
What is the InChIKey of tert-butyl 6-bromo-1-[[4-chloro-2-(4-fluoro-3-methylphenoxy)phenyl]methylcarbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is MYUQQCSFPYDESJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29BrClFN2O4/c1-17-13-22(8-10-24(17)32)37-25-15-21(31)7-5-19(25)16-33-27(35)26-23-9-6-20(30)14-18(23)11-12-34(26)28(36)38-29(2,3)4/h5-10,13-15,26H,11-12,16H2,1-4H3,(H,33,35).
What are the key properties of tert-butyl 6-bromo-1-[[4-chloro-2-(4-fluoro-3-methylphenoxy)phenyl]methylcarbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl 6-bromo-1-[[4-chloro-2-(4-fluoro-3-methylphenoxy)phenyl]methylcarbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 603.92 g/mol, XLogP of 7.49, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-bromo-1-[[4-chloro-2-(4-fluoro-3-methylphenoxy)phenyl]methylcarbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 166345135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).