tert-butyl N-(7-deuterio-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl)carbamate

C16H22N2O3 — CID 118564331

IUPACtert-butyl N-(7-deuterio-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl)carbamate
SMILES[2H]c1ccc2c(c1)CCC(NC(=O)OC(C)(C)C)C(=O)N2C
InChIInChI=1S/C16H22N2O3/c1-16(2,3)21-15(20)17-12-10-9-11-7-5-6-8-13(11)18(4)14(12)19/h5-8,12H,9-10H2,1-4H3,(H,17,20)/i5D
InChIKeyKVSYULVERBQBJN-UICOGKGYSA-N
MW291.37 g/mol
LogP2.49
Rot. Bonds1

About tert-butyl N-(7-deuterio-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl)carbamate

tert-butyl N-(7-deuterio-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl)carbamate (PubChem CID 118564331) has the molecular formula C16H22N2O3 and a molecular weight of 291.37 g/mol. Its IUPAC name is tert-butyl N-(7-deuterio-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(7-deuterio-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl)carbamate
PubChem CID118564331
Molecular FormulaC16H22N2O3
Molecular Weight291.37 g/mol
Exact Mass291.17
IUPAC Nametert-butyl N-(7-deuterio-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl)carbamate
SMILES[2H]c1ccc2c(c1)CCC(NC(=O)OC(C)(C)C)C(=O)N2C
InChIInChI=1S/C16H22N2O3/c1-16(2,3)21-15(20)17-12-10-9-11-7-5-6-8-13(11)18(4)14(12)19/h5-8,12H,9-10H2,1-4H3,(H,17,20)/i5D
InChIKeyKVSYULVERBQBJN-UICOGKGYSA-N
XLogP2.49
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[(3S)-1-methyl-2-oxo-3,4-dihydroquinolin-3-yl]carbamate
CID 22868946
tert-butyl N-(5-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl)carbamate
CID 76575997
tert-butyl N-[1-(4-iodophenyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]carbamate
CID 22313500
tert-butyl N-[(11S)-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamate
CID 155189855
tert-butyl N-(1-methyl-2,5-dioxopyrrolidin-3-yl)carbamate
CID 58735408
tert-butyl N-(1-methyl-2-oxopyrrolidin-3-yl)carbamate
CID 68911736
tert-butyl N-[(3S)-1-(2-fluorophenyl)-2-oxopyrrolidin-3-yl]carbamate
CID 95623664
(3S)-3-amino-8-bromo-6-fluoro-1-methyl-4,5-dihydro-3H-1-benzazepin-2-one;tert-butyl N-[(3S)-8-bromo-6-fluoro-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]carbamate
CID 167613822
tert-butyl N-[(1R)-7-bromo-2,3-dihydro-1H-inden-1-yl]carbamate
CID 125470418
tert-butyl N-[(3S)-7-methoxy-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamate
CID 143244039
(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-4-carboxylic acid
CID 125041541
2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid
CID 2756038

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(7-deuterio-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl)carbamate?
The IUPAC name of tert-butyl N-(7-deuterio-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl)carbamate (CID 118564331) is tert-butyl N-(7-deuterio-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl)carbamate.
What is the SMILES notation for tert-butyl N-(7-deuterio-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl)carbamate?
The canonical SMILES for tert-butyl N-(7-deuterio-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl)carbamate is [2H]c1ccc2c(c1)CCC(NC(=O)OC(C)(C)C)C(=O)N2C.
What is the InChIKey of tert-butyl N-(7-deuterio-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl)carbamate?
The InChIKey is KVSYULVERBQBJN-UICOGKGYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-16(2,3)21-15(20)17-12-10-9-11-7-5-6-8-13(11)18(4)14(12)19/h5-8,12H,9-10H2,1-4H3,(H,17,20)/i5D.
What are the key properties of tert-butyl N-(7-deuterio-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl)carbamate?
tert-butyl N-(7-deuterio-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl)carbamate has a molecular weight of 291.37 g/mol, XLogP of 2.49, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(7-deuterio-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl)carbamate is sourced from PubChem (CID 118564331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).