tert-butyl N-[1-(4-chlorophenyl)-8-methoxy-4-oxo-3,5-dihydro-2-benzazepin-3-yl]carbamate

C22H23ClN2O4 — CID 158459624

IUPACtert-butyl N-[1-(4-chlorophenyl)-8-methoxy-4-oxo-3,5-dihydro-2-benzazepin-3-yl]carbamate
SMILESCOc1ccc2c(c1)C(c1ccc(Cl)cc1)=NC(NC(=O)OC(C)(C)C)C(=O)C2
InChIInChI=1S/C22H23ClN2O4/c1-22(2,3)29-21(27)25-20-18(26)11-14-7-10-16(28-4)12-17(14)19(24-20)13-5-8-15(23)9-6-13/h5-10,12,20H,11H2,1-4H3,(H,25,27)
InChIKeyRXEDWUVHHOHSFB-UHFFFAOYSA-N
MW414.89 g/mol
LogP4.16
Rot. Bonds3

About tert-butyl N-[1-(4-chlorophenyl)-8-methoxy-4-oxo-3,5-dihydro-2-benzazepin-3-yl]carbamate

tert-butyl N-[1-(4-chlorophenyl)-8-methoxy-4-oxo-3,5-dihydro-2-benzazepin-3-yl]carbamate (PubChem CID 158459624) has the molecular formula C22H23ClN2O4 and a molecular weight of 414.89 g/mol. Its IUPAC name is tert-butyl N-[1-(4-chlorophenyl)-8-methoxy-4-oxo-3,5-dihydro-2-benzazepin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(4-chlorophenyl)-8-methoxy-4-oxo-3,5-dihydro-2-benzazepin-3-yl]carbamate
PubChem CID158459624
Molecular FormulaC22H23ClN2O4
Molecular Weight414.89 g/mol
Exact Mass414.13
IUPAC Nametert-butyl N-[1-(4-chlorophenyl)-8-methoxy-4-oxo-3,5-dihydro-2-benzazepin-3-yl]carbamate
SMILESCOc1ccc2c(c1)C(c1ccc(Cl)cc1)=NC(NC(=O)OC(C)(C)C)C(=O)C2
InChIInChI=1S/C22H23ClN2O4/c1-22(2,3)29-21(27)25-20-18(26)11-14-7-10-16(28-4)12-17(14)19(24-20)13-5-8-15(23)9-6-13/h5-10,12,20H,11H2,1-4H3,(H,25,27)
InChIKeyRXEDWUVHHOHSFB-UHFFFAOYSA-N
XLogP4.16
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.89
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[5-(4-chlorophenyl)-7-methoxy-2-sulfanylidene-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamate
CID 89426505
tert-butyl N-[7-(4-chlorophenyl)-9-methoxy-1,3-dimethyl-3,5-dihydropyrimido[1,2-a][1,4]benzodiazepin-5-yl]carbamate
CID 123392615
methyl 2-[(3S)-1-(4-chlorophenyl)-8-methoxy-4-sulfanylidene-3,5-dihydro-2-benzazepin-3-yl]acetate
CID 146727945
N-[(9R)-11-(4-chlorophenyl)-14-methoxy-5-methyl-6,7,10-triazatricyclo[10.4.0.04,8]hexadeca-1(12),5,7,10,13,15-hexaen-9-yl]acetamide
CID 163903544
1-(4-chlorophenyl)-8-methoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
CID 118237470
tert-butyl N-(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)carbamate
CID 22182075
methyl 2-[(3S)-5-(4-chlorophenyl)-7-methoxy-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]acetate
CID 53261361
benzyl N-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]carbamate
CID 133145241
tert-butyl N-[2-[2-[2-[2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]prop-2-enoylamino]ethoxy]ethoxy]ethyl]carbamate
CID 162526526
tert-butyl N-[2-[2-[2-[[(2R)-2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-1-hydroxypropyl]amino]ethoxy]ethoxy]ethyl]carbamate
CID 166918211
methyl 2-[(3S)-5-(4-chlorophenyl)-7-methoxy-2-sulfanylidene-1,3-dihydro-1,4-benzodiazepin-3-yl]acetate
CID 57465560
(3R)-8-chloro-3-methyl-1-phenyl-3,5-dihydro-2-benzazepin-4-one
CID 157156867

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(4-chlorophenyl)-8-methoxy-4-oxo-3,5-dihydro-2-benzazepin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(4-chlorophenyl)-8-methoxy-4-oxo-3,5-dihydro-2-benzazepin-3-yl]carbamate (CID 158459624) is tert-butyl N-[1-(4-chlorophenyl)-8-methoxy-4-oxo-3,5-dihydro-2-benzazepin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(4-chlorophenyl)-8-methoxy-4-oxo-3,5-dihydro-2-benzazepin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(4-chlorophenyl)-8-methoxy-4-oxo-3,5-dihydro-2-benzazepin-3-yl]carbamate is COc1ccc2c(c1)C(c1ccc(Cl)cc1)=NC(NC(=O)OC(C)(C)C)C(=O)C2.
What is the InChIKey of tert-butyl N-[1-(4-chlorophenyl)-8-methoxy-4-oxo-3,5-dihydro-2-benzazepin-3-yl]carbamate?
The InChIKey is RXEDWUVHHOHSFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN2O4/c1-22(2,3)29-21(27)25-20-18(26)11-14-7-10-16(28-4)12-17(14)19(24-20)13-5-8-15(23)9-6-13/h5-10,12,20H,11H2,1-4H3,(H,25,27).
What are the key properties of tert-butyl N-[1-(4-chlorophenyl)-8-methoxy-4-oxo-3,5-dihydro-2-benzazepin-3-yl]carbamate?
tert-butyl N-[1-(4-chlorophenyl)-8-methoxy-4-oxo-3,5-dihydro-2-benzazepin-3-yl]carbamate has a molecular weight of 414.89 g/mol, XLogP of 4.16, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(4-chlorophenyl)-8-methoxy-4-oxo-3,5-dihydro-2-benzazepin-3-yl]carbamate is sourced from PubChem (CID 158459624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).