tert-butyl N-[(3S)-7-cyano-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]carbamate

C16H19N3O3 — CID 90351164

IUPACtert-butyl N-[(3S)-7-cyano-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCc2cc(C#N)ccc2NC1=O
InChIInChI=1S/C16H19N3O3/c1-16(2,3)22-15(21)19-13-7-5-11-8-10(9-17)4-6-12(11)18-14(13)20/h4,6,8,13H,5,7H2,1-3H3,(H,18,20)(H,19,21)/t13-/m0/s1
InChIKeyDKBWYAMKNNCKJJ-ZDUSSCGKSA-N
MW301.35 g/mol
LogP2.34
Rot. Bonds1

About tert-butyl N-[(3S)-7-cyano-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]carbamate

tert-butyl N-[(3S)-7-cyano-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]carbamate (PubChem CID 90351164) has the molecular formula C16H19N3O3 and a molecular weight of 301.35 g/mol. Its IUPAC name is tert-butyl N-[(3S)-7-cyano-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S)-7-cyano-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]carbamate
PubChem CID90351164
Molecular FormulaC16H19N3O3
Molecular Weight301.35 g/mol
Exact Mass301.14
IUPAC Nametert-butyl N-[(3S)-7-cyano-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCc2cc(C#N)ccc2NC1=O
InChIInChI=1S/C16H19N3O3/c1-16(2,3)22-15(21)19-13-7-5-11-8-10(9-17)4-6-12(11)18-14(13)20/h4,6,8,13H,5,7H2,1-3H3,(H,18,20)(H,19,21)/t13-/m0/s1
InChIKeyDKBWYAMKNNCKJJ-ZDUSSCGKSA-N
XLogP2.34
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-7-cyano-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S)-7-cyano-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]carbamate (CID 90351164) is tert-butyl N-[(3S)-7-cyano-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S)-7-cyano-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S)-7-cyano-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1CCc2cc(C#N)ccc2NC1=O.
What is the InChIKey of tert-butyl N-[(3S)-7-cyano-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]carbamate?
The InChIKey is DKBWYAMKNNCKJJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H19N3O3/c1-16(2,3)22-15(21)19-13-7-5-11-8-10(9-17)4-6-12(11)18-14(13)20/h4,6,8,13H,5,7H2,1-3H3,(H,18,20)(H,19,21)/t13-/m0/s1.
What are the key properties of tert-butyl N-[(3S)-7-cyano-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]carbamate?
tert-butyl N-[(3S)-7-cyano-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]carbamate has a molecular weight of 301.35 g/mol, XLogP of 2.34, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S)-7-cyano-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]carbamate is sourced from PubChem (CID 90351164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).