tert-butyl 4-[2-[[7-chloro-1-[2-methyl-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl]oxy]-2-oxoethyl]piperazine-1-carboxylate

C37H43ClN4O6 — CID 46893414

IUPACtert-butyl 4-[2-[[7-chloro-1-[2-methyl-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl]oxy]-2-oxoethyl]piperazine-1-carboxylate
SMILESCc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCC(OC(=O)CN3CCN(C(=O)OC(C)(C)C)CC3)c3cc(Cl)ccc32)c(C)c1
InChIInChI=1S/C37H43ClN4O6/c1-24-9-6-7-10-28(24)34(44)39-27-13-14-29(25(2)21-27)35(45)42-16-8-11-32(30-22-26(38)12-15-31(30)42)47-33(43)23-40-17-19-41(20-18-40)36(46)48-37(3,4)5/h6-7,9-10,12-15,21-22,32H,8,11,16-20,23H2,1-5H3,(H,39,44)
InChIKeyBKQZCFSBASDMPE-UHFFFAOYSA-N
MW675.23 g/mol
LogP6.79
Rot. Bonds6

About tert-butyl 4-[2-[[7-chloro-1-[2-methyl-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl]oxy]-2-oxoethyl]piperazine-1-carboxylate

tert-butyl 4-[2-[[7-chloro-1-[2-methyl-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl]oxy]-2-oxoethyl]piperazine-1-carboxylate (PubChem CID 46893414) has the molecular formula C37H43ClN4O6 and a molecular weight of 675.23 g/mol. Its IUPAC name is tert-butyl 4-[2-[[7-chloro-1-[2-methyl-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl]oxy]-2-oxoethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[[7-chloro-1-[2-methyl-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl]oxy]-2-oxoethyl]piperazine-1-carboxylate
PubChem CID46893414
Molecular FormulaC37H43ClN4O6
Molecular Weight675.23 g/mol
Exact Mass674.29
IUPAC Nametert-butyl 4-[2-[[7-chloro-1-[2-methyl-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl]oxy]-2-oxoethyl]piperazine-1-carboxylate
SMILESCc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCC(OC(=O)CN3CCN(C(=O)OC(C)(C)C)CC3)c3cc(Cl)ccc32)c(C)c1
InChIInChI=1S/C37H43ClN4O6/c1-24-9-6-7-10-28(24)34(44)39-27-13-14-29(25(2)21-27)35(45)42-16-8-11-32(30-22-26(38)12-15-31(30)42)47-33(43)23-40-17-19-41(20-18-40)36(46)48-37(3,4)5/h6-7,9-10,12-15,21-22,32H,8,11,16-20,23H2,1-5H3,(H,39,44)
InChIKeyBKQZCFSBASDMPE-UHFFFAOYSA-N
XLogP6.79
TPSA108.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.23
LogP ≤ 56.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-[2-[[7-chloro-1-[2-methyl-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl]oxy]-2-oxoethyl]piperazine-1-carboxylate with MolForge

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Related Compounds

2-[2-[[7-chloro-1-[2-methyl-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl]oxy]-2-oxoethyl]sulfanylpropanoic acid
CID 66732947
methyl 2-[[7-chloro-1-[2-methyl-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl]oxycarbonyloxy]acetate
CID 58214882
[7-chloro-1-[2-methyl-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl] methyl hydrogen phosphate
CID 59138469
N-[4-[7-chloro-5-[2-(propan-2-ylamino)ethoxy]-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methylphenyl]-2-methylbenzamide
CID 70064162
bis(2-aminoethanol);[7-chloro-1-[2-methyl-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl] dihydrogen phosphate
CID 158529673
[7-chloro-1-[2-methyl-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl] 2-[methyl-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]amino]acetate
CID 46893417
N-[4-[7-chloro-5-[hydroxy(methoxy)phosphinothioyl]oxy-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methylphenyl]-2-methylbenzamide
CID 16755333
N-[4-[7-chloro-5-(dimethylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methylphenyl]-2-methylbenzamide
CID 70065419
methyl 2-[[7-chloro-1-[2-methyl-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl]oxycarbonyloxy]acetate;methyl 2-[[7-chloro-1-[2-methyl-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl]oxy-hydroxyphosphoryl]oxyacetate
CID 123504435
[7-chloro-1-[2-methoxy-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl] 2-(propan-2-ylamino)acetate;hydrochloride
CID 70064855
N-[4-[7-chloro-5-[2-oxo-2-(2-oxoethenylamino)ethyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methylphenyl]-2-methylbenzamide
CID 18917230
N-[4-(7-chloro-4,5-dihydroxy-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)-3-methylphenyl]-2-methylbenzamide
CID 131667982

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[[7-chloro-1-[2-methyl-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl]oxy]-2-oxoethyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[[7-chloro-1-[2-methyl-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl]oxy]-2-oxoethyl]piperazine-1-carboxylate (CID 46893414) is tert-butyl 4-[2-[[7-chloro-1-[2-methyl-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl]oxy]-2-oxoethyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[[7-chloro-1-[2-methyl-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl]oxy]-2-oxoethyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[[7-chloro-1-[2-methyl-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl]oxy]-2-oxoethyl]piperazine-1-carboxylate is Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCC(OC(=O)CN3CCN(C(=O)OC(C)(C)C)CC3)c3cc(Cl)ccc32)c(C)c1.
What is the InChIKey of tert-butyl 4-[2-[[7-chloro-1-[2-methyl-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl]oxy]-2-oxoethyl]piperazine-1-carboxylate?
The InChIKey is BKQZCFSBASDMPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H43ClN4O6/c1-24-9-6-7-10-28(24)34(44)39-27-13-14-29(25(2)21-27)35(45)42-16-8-11-32(30-22-26(38)12-15-31(30)42)47-33(43)23-40-17-19-41(20-18-40)36(46)48-37(3,4)5/h6-7,9-10,12-15,21-22,32H,8,11,16-20,23H2,1-5H3,(H,39,44).
What are the key properties of tert-butyl 4-[2-[[7-chloro-1-[2-methyl-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl]oxy]-2-oxoethyl]piperazine-1-carboxylate?
tert-butyl 4-[2-[[7-chloro-1-[2-methyl-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl]oxy]-2-oxoethyl]piperazine-1-carboxylate has a molecular weight of 675.23 g/mol, XLogP of 6.79, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[[7-chloro-1-[2-methyl-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl]oxy]-2-oxoethyl]piperazine-1-carboxylate is sourced from PubChem (CID 46893414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).