tert-butyl 2-[5-fluoro-4-[methyl-[[4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methyl]carbamoyl]-2-oxo-3H-quinoxalin-1-yl]acetate

C34H37FN4O5 — CID 67000047

IUPACtert-butyl 2-[5-fluoro-4-[methyl-[[4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methyl]carbamoyl]-2-oxo-3H-quinoxalin-1-yl]acetate
SMILESCN(Cc1ccc(C(=O)N2CCCCc3ccccc32)cc1)C(=O)N1CC(=O)N(CC(=O)OC(C)(C)C)c2cccc(F)c21
InChIInChI=1S/C34H37FN4O5/c1-34(2,3)44-30(41)22-38-28-14-9-12-26(35)31(28)39(21-29(38)40)33(43)36(4)20-23-15-17-25(18-16-23)32(42)37-19-8-7-11-24-10-5-6-13-27(24)37/h5-6,9-10,12-18H,7-8,11,19-22H2,1-4H3
InChIKeyGRJVJOGGRFDRPY-UHFFFAOYSA-N
MW600.69 g/mol
LogP5.56
Rot. Bonds5

About tert-butyl 2-[5-fluoro-4-[methyl-[[4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methyl]carbamoyl]-2-oxo-3H-quinoxalin-1-yl]acetate

tert-butyl 2-[5-fluoro-4-[methyl-[[4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methyl]carbamoyl]-2-oxo-3H-quinoxalin-1-yl]acetate (PubChem CID 67000047) has the molecular formula C34H37FN4O5 and a molecular weight of 600.69 g/mol. Its IUPAC name is tert-butyl 2-[5-fluoro-4-[methyl-[[4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methyl]carbamoyl]-2-oxo-3H-quinoxalin-1-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[5-fluoro-4-[methyl-[[4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methyl]carbamoyl]-2-oxo-3H-quinoxalin-1-yl]acetate
PubChem CID67000047
Molecular FormulaC34H37FN4O5
Molecular Weight600.69 g/mol
Exact Mass600.27
IUPAC Nametert-butyl 2-[5-fluoro-4-[methyl-[[4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methyl]carbamoyl]-2-oxo-3H-quinoxalin-1-yl]acetate
SMILESCN(Cc1ccc(C(=O)N2CCCCc3ccccc32)cc1)C(=O)N1CC(=O)N(CC(=O)OC(C)(C)C)c2cccc(F)c21
InChIInChI=1S/C34H37FN4O5/c1-34(2,3)44-30(41)22-38-28-14-9-12-26(35)31(28)39(21-29(38)40)33(43)36(4)20-23-15-17-25(18-16-23)32(42)37-19-8-7-11-24-10-5-6-13-27(24)37/h5-6,9-10,12-18H,7-8,11,19-22H2,1-4H3
InChIKeyGRJVJOGGRFDRPY-UHFFFAOYSA-N
XLogP5.56
TPSA90.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.69
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 2-[5-fluoro-4-[methyl-[[4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methyl]carbamoyl]-2-oxo-3H-quinoxalin-1-yl]acetate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 2-(2-oxo-3,4,5,6-tetrahydro-1-benzazocin-1-yl)acetate
CID 143520690
4-(3-aminopropyl)-8-fluoro-N-[[2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methyl]-3-oxo-2H-quinoxaline-1-carboxamide
CID 11584727
1-(2,6-difluorophenyl)-2-[[4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methyl]guanidine
CID 89336572
[4-(chloromethyl)phenyl]-(3,4-dihydro-2H-quinolin-1-yl)methanone
CID 43333292
3,4-dihydro-2H-quinolin-1-yl-[4-(methylsulfonylmethyl)phenyl]methanone
CID 26911087
5-(3,4-dihydro-2H-quinoline-1-carbonyl)-N,N-diethyl-2-fluorobenzenesulfonamide
CID 51147460
(4-aminophenyl)-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone
CID 10587836
(4-phenylphenyl)-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone
CID 67839485
4-(3,4-dihydro-2H-quinoline-1-carbonyl)-N-(3-methylbutyl)benzamide
CID 109048626
2-[[4-(2,3-dihydroindole-1-carbonyl)phenyl]methyl]-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione
CID 20907951
(8-fluoro-3,4-dihydro-2H-quinolin-1-yl)-(3-fluoro-4-methoxyphenyl)methanone
CID 78843598
(4-aminophenyl)-(3,4-dihydro-2H-quinolin-1-yl)methanone
CID 2984117

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[5-fluoro-4-[methyl-[[4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methyl]carbamoyl]-2-oxo-3H-quinoxalin-1-yl]acetate?
The IUPAC name of tert-butyl 2-[5-fluoro-4-[methyl-[[4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methyl]carbamoyl]-2-oxo-3H-quinoxalin-1-yl]acetate (CID 67000047) is tert-butyl 2-[5-fluoro-4-[methyl-[[4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methyl]carbamoyl]-2-oxo-3H-quinoxalin-1-yl]acetate.
What is the SMILES notation for tert-butyl 2-[5-fluoro-4-[methyl-[[4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methyl]carbamoyl]-2-oxo-3H-quinoxalin-1-yl]acetate?
The canonical SMILES for tert-butyl 2-[5-fluoro-4-[methyl-[[4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methyl]carbamoyl]-2-oxo-3H-quinoxalin-1-yl]acetate is CN(Cc1ccc(C(=O)N2CCCCc3ccccc32)cc1)C(=O)N1CC(=O)N(CC(=O)OC(C)(C)C)c2cccc(F)c21.
What is the InChIKey of tert-butyl 2-[5-fluoro-4-[methyl-[[4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methyl]carbamoyl]-2-oxo-3H-quinoxalin-1-yl]acetate?
The InChIKey is GRJVJOGGRFDRPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37FN4O5/c1-34(2,3)44-30(41)22-38-28-14-9-12-26(35)31(28)39(21-29(38)40)33(43)36(4)20-23-15-17-25(18-16-23)32(42)37-19-8-7-11-24-10-5-6-13-27(24)37/h5-6,9-10,12-18H,7-8,11,19-22H2,1-4H3.
What are the key properties of tert-butyl 2-[5-fluoro-4-[methyl-[[4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methyl]carbamoyl]-2-oxo-3H-quinoxalin-1-yl]acetate?
tert-butyl 2-[5-fluoro-4-[methyl-[[4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methyl]carbamoyl]-2-oxo-3H-quinoxalin-1-yl]acetate has a molecular weight of 600.69 g/mol, XLogP of 5.56, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[5-fluoro-4-[methyl-[[4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methyl]carbamoyl]-2-oxo-3H-quinoxalin-1-yl]acetate is sourced from PubChem (CID 67000047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).