tert-butyl 1-[[4-bromo-2-(4-methylphenoxy)phenyl]methyl-methylcarbamoyl]-5,6-difluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate

C30H31BrF2N2O4 — CID 166346231

IUPACtert-butyl 1-[[4-bromo-2-(4-methylphenoxy)phenyl]methyl-methylcarbamoyl]-5,6-difluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCc1ccc(Oc2cc(Br)ccc2CN(C)C(=O)C2c3ccc(F)c(F)c3CCN2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C30H31BrF2N2O4/c1-18-6-10-21(11-7-18)38-25-16-20(31)9-8-19(25)17-34(5)28(36)27-23-12-13-24(32)26(33)22(23)14-15-35(27)29(37)39-30(2,3)4/h6-13,16,27H,14-15,17H2,1-5H3
InChIKeyUKRWCICXDKNEJP-UHFFFAOYSA-N
MW601.49 g/mol
LogP7.32
Rot. Bonds5

About tert-butyl 1-[[4-bromo-2-(4-methylphenoxy)phenyl]methyl-methylcarbamoyl]-5,6-difluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl 1-[[4-bromo-2-(4-methylphenoxy)phenyl]methyl-methylcarbamoyl]-5,6-difluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 166346231) has the molecular formula C30H31BrF2N2O4 and a molecular weight of 601.49 g/mol. Its IUPAC name is tert-butyl 1-[[4-bromo-2-(4-methylphenoxy)phenyl]methyl-methylcarbamoyl]-5,6-difluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-[[4-bromo-2-(4-methylphenoxy)phenyl]methyl-methylcarbamoyl]-5,6-difluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID166346231
Molecular FormulaC30H31BrF2N2O4
Molecular Weight601.49 g/mol
Exact Mass600.14
IUPAC Nametert-butyl 1-[[4-bromo-2-(4-methylphenoxy)phenyl]methyl-methylcarbamoyl]-5,6-difluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCc1ccc(Oc2cc(Br)ccc2CN(C)C(=O)C2c3ccc(F)c(F)c3CCN2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C30H31BrF2N2O4/c1-18-6-10-21(11-7-18)38-25-16-20(31)9-8-19(25)17-34(5)28(36)27-23-12-13-24(32)26(33)22(23)14-15-35(27)29(37)39-30(2,3)4/h6-13,16,27H,14-15,17H2,1-5H3
InChIKeyUKRWCICXDKNEJP-UHFFFAOYSA-N
XLogP7.32
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.49
LogP ≤ 57.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 6-bromo-1-[[4-chloro-2-(4-fluoro-3-methylphenoxy)phenyl]methylcarbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 166345135
tert-butyl 2-(4-bromo-2-fluorophenyl)pyrrolidine-1-carboxylate
CID 53419955
tert-butyl 1-[[4-bromo-2-(3-chloro-4-fluorophenoxy)phenyl]methyl-methylcarbamoyl]-3-methyl-3,4-dihydro-2H-1,5-benzodiazepine-5-carboxylate
CID 167946959
tert-butyl 3-[[[4-bromo-2-(3-chloro-4-fluorophenoxy)phenyl]methyl-methylcarbamoyl]amino]-2,3-dihydro-1H-indene-1-carboxylate
CID 166348257
N-[[4-bromo-2-(3,5-dichlorophenoxy)phenyl]methyl]-2-[2-(5-methoxy-2-methylphenyl)pyrrolidin-1-yl]-N-methyl-2-oxoacetamide
CID 166345607
tert-butyl (2S)-2-[4-[[4-bromo-2-(3-chloro-4-fluorophenoxy)phenyl]methylamino]piperidine-1-carbonyl]pyrrolidine-1-carboxylate
CID 166345483
N-[[4-bromo-2-(4-methylphenoxy)phenyl]methyl]-2-[3-(3-bromophenyl)-3-hydroxypyrrolidin-1-yl]-N-methyl-2-oxoacetamide
CID 166352691
tert-butyl (2S)-2-[(2,5-dichlorophenyl)methyl-methylcarbamoyl]piperidine-1-carboxylate
CID 97167054
tert-butyl (1S)-6-bromo-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 135332742
tert-butyl (3R)-3-[(2,4-dichlorophenyl)methyl-methylcarbamoyl]piperidine-1-carboxylate
CID 97167074
tert-butyl (2S)-2-(2-bromo-4-chlorophenyl)pyrrolidine-1-carboxylate
CID 124634924
tert-butyl (2R)-2-[(3-fluorophenyl)methyl-methylcarbamoyl]piperidine-1-carboxylate
CID 97167079

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[[4-bromo-2-(4-methylphenoxy)phenyl]methyl-methylcarbamoyl]-5,6-difluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl 1-[[4-bromo-2-(4-methylphenoxy)phenyl]methyl-methylcarbamoyl]-5,6-difluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 166346231) is tert-butyl 1-[[4-bromo-2-(4-methylphenoxy)phenyl]methyl-methylcarbamoyl]-5,6-difluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl 1-[[4-bromo-2-(4-methylphenoxy)phenyl]methyl-methylcarbamoyl]-5,6-difluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl 1-[[4-bromo-2-(4-methylphenoxy)phenyl]methyl-methylcarbamoyl]-5,6-difluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate is Cc1ccc(Oc2cc(Br)ccc2CN(C)C(=O)C2c3ccc(F)c(F)c3CCN2C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 1-[[4-bromo-2-(4-methylphenoxy)phenyl]methyl-methylcarbamoyl]-5,6-difluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is UKRWCICXDKNEJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31BrF2N2O4/c1-18-6-10-21(11-7-18)38-25-16-20(31)9-8-19(25)17-34(5)28(36)27-23-12-13-24(32)26(33)22(23)14-15-35(27)29(37)39-30(2,3)4/h6-13,16,27H,14-15,17H2,1-5H3.
What are the key properties of tert-butyl 1-[[4-bromo-2-(4-methylphenoxy)phenyl]methyl-methylcarbamoyl]-5,6-difluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl 1-[[4-bromo-2-(4-methylphenoxy)phenyl]methyl-methylcarbamoyl]-5,6-difluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 601.49 g/mol, XLogP of 7.32, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-[[4-bromo-2-(4-methylphenoxy)phenyl]methyl-methylcarbamoyl]-5,6-difluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 166346231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).