tert-butyl 2-[3-[(4-chlorobenzoyl)amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetate

C23H25ClN2O4 — CID 14590298

IUPACtert-butyl 2-[3-[(4-chlorobenzoyl)amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetate
SMILESCC(C)(C)OC(=O)CN1C(=O)C(NC(=O)c2ccc(Cl)cc2)CCc2ccccc21
InChIInChI=1S/C23H25ClN2O4/c1-23(2,3)30-20(27)14-26-19-7-5-4-6-15(19)10-13-18(22(26)29)25-21(28)16-8-11-17(24)12-9-16/h4-9,11-12,18H,10,13-14H2,1-3H3,(H,25,28)
InChIKeyAQILOBLPXYCGKS-UHFFFAOYSA-N
MW428.92 g/mol
LogP3.76
Rot. Bonds4

About tert-butyl 2-[3-[(4-chlorobenzoyl)amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetate

tert-butyl 2-[3-[(4-chlorobenzoyl)amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetate (PubChem CID 14590298) has the molecular formula C23H25ClN2O4 and a molecular weight of 428.92 g/mol. Its IUPAC name is tert-butyl 2-[3-[(4-chlorobenzoyl)amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[3-[(4-chlorobenzoyl)amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetate
PubChem CID14590298
Molecular FormulaC23H25ClN2O4
Molecular Weight428.92 g/mol
Exact Mass428.15
IUPAC Nametert-butyl 2-[3-[(4-chlorobenzoyl)amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetate
SMILESCC(C)(C)OC(=O)CN1C(=O)C(NC(=O)c2ccc(Cl)cc2)CCc2ccccc21
InChIInChI=1S/C23H25ClN2O4/c1-23(2,3)30-20(27)14-26-19-7-5-4-6-15(19)10-13-18(22(26)29)25-21(28)16-8-11-17(24)12-9-16/h4-9,11-12,18H,10,13-14H2,1-3H3,(H,25,28)
InChIKeyAQILOBLPXYCGKS-UHFFFAOYSA-N
XLogP3.76
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.92
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-[(4-chlorobenzoyl)amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetate?
The IUPAC name of tert-butyl 2-[3-[(4-chlorobenzoyl)amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetate (CID 14590298) is tert-butyl 2-[3-[(4-chlorobenzoyl)amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetate.
What is the SMILES notation for tert-butyl 2-[3-[(4-chlorobenzoyl)amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetate?
The canonical SMILES for tert-butyl 2-[3-[(4-chlorobenzoyl)amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetate is CC(C)(C)OC(=O)CN1C(=O)C(NC(=O)c2ccc(Cl)cc2)CCc2ccccc21.
What is the InChIKey of tert-butyl 2-[3-[(4-chlorobenzoyl)amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetate?
The InChIKey is AQILOBLPXYCGKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN2O4/c1-23(2,3)30-20(27)14-26-19-7-5-4-6-15(19)10-13-18(22(26)29)25-21(28)16-8-11-17(24)12-9-16/h4-9,11-12,18H,10,13-14H2,1-3H3,(H,25,28).
What are the key properties of tert-butyl 2-[3-[(4-chlorobenzoyl)amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetate?
tert-butyl 2-[3-[(4-chlorobenzoyl)amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetate has a molecular weight of 428.92 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-[(4-chlorobenzoyl)amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetate is sourced from PubChem (CID 14590298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).