tert-butyl (1S,8R)-4-(4-fluoro-3,5-dimethylphenyl)-3-[3-(5-fluoroisoquinolin-6-yl)-2-oxoimidazol-1-yl]-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-diene-12-carboxylate

C34H34F2N6O3 — CID 177288648

IUPACtert-butyl (1S,8R)-4-(4-fluoro-3,5-dimethylphenyl)-3-[3-(5-fluoroisoquinolin-6-yl)-2-oxoimidazol-1-yl]-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-diene-12-carboxylate
SMILESCc1cc(-n2nc3c(c2-n2ccn(-c4ccc5cnccc5c4F)c2=O)[C@@H]2CCC[C@H](C3)N2C(=O)OC(C)(C)C)cc(C)c1F
InChIInChI=1S/C34H34F2N6O3/c1-19-15-23(16-20(2)29(19)35)42-31(28-25(38-42)17-22-7-6-8-26(28)41(22)33(44)45-34(3,4)5)40-14-13-39(32(40)43)27-10-9-21-18-37-12-11-24(21)30(27)36/h9-16,18,22,26H,6-8,17H2,1-5H3/t22-,26+/m1/s1
InChIKeyMXEBIUCSLIIRIR-GJZUVCINSA-N
MW612.68 g/mol
LogP6.64
Rot. Bonds3

About tert-butyl (1S,8R)-4-(4-fluoro-3,5-dimethylphenyl)-3-[3-(5-fluoroisoquinolin-6-yl)-2-oxoimidazol-1-yl]-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-diene-12-carboxylate

tert-butyl (1S,8R)-4-(4-fluoro-3,5-dimethylphenyl)-3-[3-(5-fluoroisoquinolin-6-yl)-2-oxoimidazol-1-yl]-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-diene-12-carboxylate (PubChem CID 177288648) has the molecular formula C34H34F2N6O3 and a molecular weight of 612.68 g/mol. Its IUPAC name is tert-butyl (1S,8R)-4-(4-fluoro-3,5-dimethylphenyl)-3-[3-(5-fluoroisoquinolin-6-yl)-2-oxoimidazol-1-yl]-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-diene-12-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,8R)-4-(4-fluoro-3,5-dimethylphenyl)-3-[3-(5-fluoroisoquinolin-6-yl)-2-oxoimidazol-1-yl]-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-diene-12-carboxylate
PubChem CID177288648
Molecular FormulaC34H34F2N6O3
Molecular Weight612.68 g/mol
Exact Mass612.27
IUPAC Nametert-butyl (1S,8R)-4-(4-fluoro-3,5-dimethylphenyl)-3-[3-(5-fluoroisoquinolin-6-yl)-2-oxoimidazol-1-yl]-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-diene-12-carboxylate
SMILESCc1cc(-n2nc3c(c2-n2ccn(-c4ccc5cnccc5c4F)c2=O)[C@@H]2CCC[C@H](C3)N2C(=O)OC(C)(C)C)cc(C)c1F
InChIInChI=1S/C34H34F2N6O3/c1-19-15-23(16-20(2)29(19)35)42-31(28-25(38-42)17-22-7-6-8-26(28)41(22)33(44)45-34(3,4)5)40-14-13-39(32(40)43)27-10-9-21-18-37-12-11-24(21)30(27)36/h9-16,18,22,26H,6-8,17H2,1-5H3/t22-,26+/m1/s1
InChIKeyMXEBIUCSLIIRIR-GJZUVCINSA-N
XLogP6.64
TPSA87.18 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.68
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl (1S,8R)-4-(4-fluoro-3,5-dimethylphenyl)-3-[3-(5-fluoroisoquinolin-6-yl)-2-oxoimidazol-1-yl]-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-diene-12-carboxylate with MolForge

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Related Compounds

tert-butyl (1S,8R)-4-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2,5-diene-11-carboxylate
CID 177289059
tert-butyl (3R,5S)-3-[5-[3-(1-cyclopropyl-4-fluoroindazol-5-yl)-2-oxoimidazol-1-yl]-1-(4-fluoro-3,5-dimethylphenyl)-3-methylpyrazol-4-yl]-5-methylmorpholine-4-carboxylate
CID 177359394
tert-butyl 3-(2,2-dimethoxyethylcarbamoylamino)-4-(4-fluoro-3,5-dimethylphenyl)-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-diene-12-carboxylate
CID 177288555
1-[(1S,8R)-4-(4-fluoro-3,5-dimethylphenyl)-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-3-yl]-3-(4-fluoro-1-methylindazol-5-yl)imidazol-2-one
CID 177288991
tert-butyl (1S,7S)-7-fluoro-4-(4-fluoro-3,5-dimethylphenyl)-3-(2-oxo-1H-imidazol-3-yl)-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2,5-diene-11-carboxylate
CID 177289092
tert-butyl (4S)-3-[3-(4-bromophenyl)-2-oxoimidazol-1-yl]-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
CID 178056862
1-(1-cyclopropyl-4-fluoroindazol-5-yl)-3-[(4R,6R)-2-(4-fluoro-3,5-dimethylphenyl)-4-(methoxymethyl)-6-methyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]imidazol-2-one
CID 177288891
1-[4-(4-fluoro-3,5-dimethylphenyl)-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-3-yl]-3-(4-fluoro-1-methylindazol-5-yl)imidazol-2-one
CID 176644884
3-[(1S,2S)-1-[5-[(4S)-2,2-dimethyloxan-4-yl]-2-[(1S,8R)-4-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-diene-12-carbonyl]pyrrolo[2,3-b]pyridin-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one
CID 177288962
1-[(1R)-4-(4-fluoro-3,5-dimethylphenyl)-4,5,9-triazatricyclo[6.1.1.02,6]deca-2,5-dien-3-yl]-3-(4-fluoro-1-methylindazol-5-yl)imidazol-2-one
CID 177359011
5-O-benzyl 1-O'-tert-butyl (4S)-2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-4-methylspiro[4,6-dihydropyrazolo[4,3-c]pyridine-7,4'-piperidine]-1',5-dicarboxylate
CID 176798277
1-(1-cyclopropyl-4-fluoroindazol-5-yl)-3-[2-(4-fluoro-3,5-dimethylphenyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]imidazol-2-one
CID 176945009

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,8R)-4-(4-fluoro-3,5-dimethylphenyl)-3-[3-(5-fluoroisoquinolin-6-yl)-2-oxoimidazol-1-yl]-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-diene-12-carboxylate?
The IUPAC name of tert-butyl (1S,8R)-4-(4-fluoro-3,5-dimethylphenyl)-3-[3-(5-fluoroisoquinolin-6-yl)-2-oxoimidazol-1-yl]-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-diene-12-carboxylate (CID 177288648) is tert-butyl (1S,8R)-4-(4-fluoro-3,5-dimethylphenyl)-3-[3-(5-fluoroisoquinolin-6-yl)-2-oxoimidazol-1-yl]-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-diene-12-carboxylate.
What is the SMILES notation for tert-butyl (1S,8R)-4-(4-fluoro-3,5-dimethylphenyl)-3-[3-(5-fluoroisoquinolin-6-yl)-2-oxoimidazol-1-yl]-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-diene-12-carboxylate?
The canonical SMILES for tert-butyl (1S,8R)-4-(4-fluoro-3,5-dimethylphenyl)-3-[3-(5-fluoroisoquinolin-6-yl)-2-oxoimidazol-1-yl]-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-diene-12-carboxylate is Cc1cc(-n2nc3c(c2-n2ccn(-c4ccc5cnccc5c4F)c2=O)[C@@H]2CCC[C@H](C3)N2C(=O)OC(C)(C)C)cc(C)c1F.
What is the InChIKey of tert-butyl (1S,8R)-4-(4-fluoro-3,5-dimethylphenyl)-3-[3-(5-fluoroisoquinolin-6-yl)-2-oxoimidazol-1-yl]-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-diene-12-carboxylate?
The InChIKey is MXEBIUCSLIIRIR-GJZUVCINSA-N. The full InChI is InChI=1S/C34H34F2N6O3/c1-19-15-23(16-20(2)29(19)35)42-31(28-25(38-42)17-22-7-6-8-26(28)41(22)33(44)45-34(3,4)5)40-14-13-39(32(40)43)27-10-9-21-18-37-12-11-24(21)30(27)36/h9-16,18,22,26H,6-8,17H2,1-5H3/t22-,26+/m1/s1.
What are the key properties of tert-butyl (1S,8R)-4-(4-fluoro-3,5-dimethylphenyl)-3-[3-(5-fluoroisoquinolin-6-yl)-2-oxoimidazol-1-yl]-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-diene-12-carboxylate?
tert-butyl (1S,8R)-4-(4-fluoro-3,5-dimethylphenyl)-3-[3-(5-fluoroisoquinolin-6-yl)-2-oxoimidazol-1-yl]-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-diene-12-carboxylate has a molecular weight of 612.68 g/mol, XLogP of 6.64, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,8R)-4-(4-fluoro-3,5-dimethylphenyl)-3-[3-(5-fluoroisoquinolin-6-yl)-2-oxoimidazol-1-yl]-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-diene-12-carboxylate is sourced from PubChem (CID 177288648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).