tert-butyl N-[1-(4-iodophenyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]carbamate

C21H23IN2O3 — CID 22313500

IUPACtert-butyl N-[1-(4-iodophenyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCc2ccccc2N(c2ccc(I)cc2)C1=O
InChIInChI=1S/C21H23IN2O3/c1-21(2,3)27-20(26)23-17-13-8-14-6-4-5-7-18(14)24(19(17)25)16-11-9-15(22)10-12-16/h4-7,9-12,17H,8,13H2,1-3H3,(H,23,26)
InChIKeyAWSIHQLJJCGCOW-UHFFFAOYSA-N
MW478.33 g/mol
LogP4.80
Rot. Bonds2

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

tert-butyl N-[1-(4-iodophenyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]carbamate (PubChem CID 22313500) has the molecular formula C21H23IN2O3 and a molecular weight of 478.33 g/mol. Its IUPAC name is tert-butyl N-[1-(4-iodophenyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(4-iodophenyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]carbamate
PubChem CID22313500
Molecular FormulaC21H23IN2O3
Molecular Weight478.33 g/mol
Exact Mass478.08
IUPAC Nametert-butyl N-[1-(4-iodophenyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCc2ccccc2N(c2ccc(I)cc2)C1=O
InChIInChI=1S/C21H23IN2O3/c1-21(2,3)27-20(26)23-17-13-8-14-6-4-5-7-18(14)24(19(17)25)16-11-9-15(22)10-12-16/h4-7,9-12,17H,8,13H2,1-3H3,(H,23,26)
InChIKeyAWSIHQLJJCGCOW-UHFFFAOYSA-N
XLogP4.80
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.33
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(4-iodophenyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(4-iodophenyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]carbamate (CID 22313500) is tert-butyl N-[1-(4-iodophenyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(4-iodophenyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(4-iodophenyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]carbamate is CC(C)(C)OC(=O)NC1CCc2ccccc2N(c2ccc(I)cc2)C1=O.
What is the InChIKey of tert-butyl N-[1-(4-iodophenyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]carbamate?
The InChIKey is AWSIHQLJJCGCOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23IN2O3/c1-21(2,3)27-20(26)23-17-13-8-14-6-4-5-7-18(14)24(19(17)25)16-11-9-15(22)10-12-16/h4-7,9-12,17H,8,13H2,1-3H3,(H,23,26).
What are the key properties of tert-butyl N-[1-(4-iodophenyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]carbamate?
tert-butyl N-[1-(4-iodophenyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]carbamate has a molecular weight of 478.33 g/mol, XLogP of 4.80, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(4-iodophenyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]carbamate is sourced from PubChem (CID 22313500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).