tert-butyl 2-[3-[(4-chlorophenyl)carbamoylamino]-2-oxo-5-phenyl-3H-1-benzazepin-1-yl]acetate

C29H28ClN3O4 — CID 22369581

IUPACtert-butyl 2-[3-[(4-chlorophenyl)carbamoylamino]-2-oxo-5-phenyl-3H-1-benzazepin-1-yl]acetate
SMILESCC(C)(C)OC(=O)CN1C(=O)C(NC(=O)Nc2ccc(Cl)cc2)C=C(c2ccccc2)c2ccccc21
InChIInChI=1S/C29H28ClN3O4/c1-29(2,3)37-26(34)18-33-25-12-8-7-11-22(25)23(19-9-5-4-6-10-19)17-24(27(33)35)32-28(36)31-21-15-13-20(30)14-16-21/h4-17,24H,18H2,1-3H3,(H2,31,32,36)
InChIKeyFGTDVEOJGVPXFH-UHFFFAOYSA-N
MW518.01 g/mol
LogP5.65
Rot. Bonds5

About tert-butyl 2-[3-[(4-chlorophenyl)carbamoylamino]-2-oxo-5-phenyl-3H-1-benzazepin-1-yl]acetate

tert-butyl 2-[3-[(4-chlorophenyl)carbamoylamino]-2-oxo-5-phenyl-3H-1-benzazepin-1-yl]acetate (PubChem CID 22369581) has the molecular formula C29H28ClN3O4 and a molecular weight of 518.01 g/mol. Its IUPAC name is tert-butyl 2-[3-[(4-chlorophenyl)carbamoylamino]-2-oxo-5-phenyl-3H-1-benzazepin-1-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[3-[(4-chlorophenyl)carbamoylamino]-2-oxo-5-phenyl-3H-1-benzazepin-1-yl]acetate
PubChem CID22369581
Molecular FormulaC29H28ClN3O4
Molecular Weight518.01 g/mol
Exact Mass517.18
IUPAC Nametert-butyl 2-[3-[(4-chlorophenyl)carbamoylamino]-2-oxo-5-phenyl-3H-1-benzazepin-1-yl]acetate
SMILESCC(C)(C)OC(=O)CN1C(=O)C(NC(=O)Nc2ccc(Cl)cc2)C=C(c2ccccc2)c2ccccc21
InChIInChI=1S/C29H28ClN3O4/c1-29(2,3)37-26(34)18-33-25-12-8-7-11-22(25)23(19-9-5-4-6-10-19)17-24(27(33)35)32-28(36)31-21-15-13-20(30)14-16-21/h4-17,24H,18H2,1-3H3,(H2,31,32,36)
InChIKeyFGTDVEOJGVPXFH-UHFFFAOYSA-N
XLogP5.65
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.01
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[3-[(4-chlorophenyl)carbamoylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetate
CID 10435698
N,N-diethyl-2-[2-oxo-5-phenyl-3-[[4-(2H-tetrazol-5-yl)phenyl]carbamoylamino]-3H-1-benzazepin-1-yl]acetamide
CID 22369592
tert-butyl 2-[3-[(3-methylphenyl)carbamoylamino]-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,4-dioxo-1,5-benzodiazepin-1-yl]acetate
CID 19070840
tert-butyl 2-(2,3-dioxoindol-1-yl)acetate
CID 23517202
tert-butyl 2-(2-oxo-5-phenyl-3H-1,2-benzodiazepin-2-ium-1-yl)acetate
CID 54033420
tert-butyl 2-[3-[(4-methylphenyl)sulfonylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetate
CID 10792060
methyl 2-[(7S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-7H-benzo[d][1]benzazepin-5-yl]acetate
CID 58972533
tert-butyl 2-[(5Z)-5-(1-aminoethylidene)-1-(4-chlorophenyl)-2-oxo-3,4-dihydro-1,4-benzodiazepin-3-yl]acetate
CID 126564791
1-(4-chlorophenyl)-3-[1-(2,2-diethoxyethyl)-2-oxo-3H-indol-3-yl]urea
CID 22012987
benzyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,5-dioxo-3,4-dihydro-1-benzazepin-1-yl]acetate
CID 14666416
N-(4-chlorophenyl)-2-[(3S)-2,5-dioxo-3-propan-2-yl-3,4-dihydro-1,4-benzodiazepin-1-yl]acetamide
CID 71829706
N-(4-chlorophenyl)-2-[(3R)-2,5-dioxo-3-propan-2-yl-3,4-dihydro-1,4-benzodiazepin-1-yl]acetamide
CID 96564219

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-[(4-chlorophenyl)carbamoylamino]-2-oxo-5-phenyl-3H-1-benzazepin-1-yl]acetate?
The IUPAC name of tert-butyl 2-[3-[(4-chlorophenyl)carbamoylamino]-2-oxo-5-phenyl-3H-1-benzazepin-1-yl]acetate (CID 22369581) is tert-butyl 2-[3-[(4-chlorophenyl)carbamoylamino]-2-oxo-5-phenyl-3H-1-benzazepin-1-yl]acetate.
What is the SMILES notation for tert-butyl 2-[3-[(4-chlorophenyl)carbamoylamino]-2-oxo-5-phenyl-3H-1-benzazepin-1-yl]acetate?
The canonical SMILES for tert-butyl 2-[3-[(4-chlorophenyl)carbamoylamino]-2-oxo-5-phenyl-3H-1-benzazepin-1-yl]acetate is CC(C)(C)OC(=O)CN1C(=O)C(NC(=O)Nc2ccc(Cl)cc2)C=C(c2ccccc2)c2ccccc21.
What is the InChIKey of tert-butyl 2-[3-[(4-chlorophenyl)carbamoylamino]-2-oxo-5-phenyl-3H-1-benzazepin-1-yl]acetate?
The InChIKey is FGTDVEOJGVPXFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClN3O4/c1-29(2,3)37-26(34)18-33-25-12-8-7-11-22(25)23(19-9-5-4-6-10-19)17-24(27(33)35)32-28(36)31-21-15-13-20(30)14-16-21/h4-17,24H,18H2,1-3H3,(H2,31,32,36).
What are the key properties of tert-butyl 2-[3-[(4-chlorophenyl)carbamoylamino]-2-oxo-5-phenyl-3H-1-benzazepin-1-yl]acetate?
tert-butyl 2-[3-[(4-chlorophenyl)carbamoylamino]-2-oxo-5-phenyl-3H-1-benzazepin-1-yl]acetate has a molecular weight of 518.01 g/mol, XLogP of 5.65, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-[(4-chlorophenyl)carbamoylamino]-2-oxo-5-phenyl-3H-1-benzazepin-1-yl]acetate is sourced from PubChem (CID 22369581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).