ethyl 2-[5-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetate

C19H25ClN2O5 — CID 70379798

IUPACethyl 2-[5-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetate
SMILESCCOC(=O)CN1C(=O)C(NC(=O)OC(C)(C)C)CC(Cl)c2ccccc21
InChIInChI=1S/C19H25ClN2O5/c1-5-26-16(23)11-22-15-9-7-6-8-12(15)13(20)10-14(17(22)24)21-18(25)27-19(2,3)4/h6-9,13-14H,5,10-11H2,1-4H3,(H,21,25)
InChIKeyHHBBAESKPMZTSS-UHFFFAOYSA-N
MW396.87 g/mol
LogP3.16
Rot. Bonds4

About ethyl 2-[5-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetate

ethyl 2-[5-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetate (PubChem CID 70379798) has the molecular formula C19H25ClN2O5 and a molecular weight of 396.87 g/mol. Its IUPAC name is ethyl 2-[5-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetate
PubChem CID70379798
Molecular FormulaC19H25ClN2O5
Molecular Weight396.87 g/mol
Exact Mass396.15
IUPAC Nameethyl 2-[5-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetate
SMILESCCOC(=O)CN1C(=O)C(NC(=O)OC(C)(C)C)CC(Cl)c2ccccc21
InChIInChI=1S/C19H25ClN2O5/c1-5-26-16(23)11-22-15-9-7-6-8-12(15)13(20)10-14(17(22)24)21-18(25)27-19(2,3)4/h6-9,13-14H,5,10-11H2,1-4H3,(H,21,25)
InChIKeyHHBBAESKPMZTSS-UHFFFAOYSA-N
XLogP3.16
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.87
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-[(3S)-5-acetyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetate
CID 13243533
benzyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,5-dioxo-3,4-dihydro-1-benzazepin-1-yl]acetate
CID 14666416
tert-butyl N-[(3S)-1-[2-(methoxyamino)-2-oxoethyl]-2-oxo-3,4-dihydroquinolin-3-yl]carbamate
CID 22868947
tert-butyl N-[(3S)-1-[2-(methylamino)-2-oxoethyl]-2-oxo-3,4-dihydroquinolin-3-yl]carbamate
CID 22868948
methyl 2-[(7S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-7H-benzo[d][1]benzazepin-5-yl]acetate
CID 58972533
2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid
CID 2756038
ethyl 2-[3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetate
CID 70213211
tert-butyl N-[1-methyl-5-[2-(N-methylanilino)-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamate
CID 21201913
tert-butyl N-[5-[2-(dimethylamino)-2-oxoethyl]-1-(2,2-dimethylpropanoyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamate
CID 21201990
ethyl 2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazepan-1-yl]acetate
CID 10615174
tert-butyl 2-[(3S,5R)-3-bromo-2-oxo-5-phenyl-4,5-dihydro-3H-1-benzazepin-1-yl]acetate
CID 10477770
ethyl 2-[5-(2-ethoxy-2-oxoethylidene)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]acetate
CID 3736187

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetate?
The IUPAC name of ethyl 2-[5-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetate (CID 70379798) is ethyl 2-[5-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[5-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetate?
The canonical SMILES for ethyl 2-[5-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetate is CCOC(=O)CN1C(=O)C(NC(=O)OC(C)(C)C)CC(Cl)c2ccccc21.
What is the InChIKey of ethyl 2-[5-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetate?
The InChIKey is HHBBAESKPMZTSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25ClN2O5/c1-5-26-16(23)11-22-15-9-7-6-8-12(15)13(20)10-14(17(22)24)21-18(25)27-19(2,3)4/h6-9,13-14H,5,10-11H2,1-4H3,(H,21,25).
What are the key properties of ethyl 2-[5-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetate?
ethyl 2-[5-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetate has a molecular weight of 396.87 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetate is sourced from PubChem (CID 70379798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).