tert-butyl N-[(3S)-5-methyl-4-oxo-7-(piperidine-1-carbonyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamate

C21H29N3O5 — CID 167516360

IUPACtert-butyl N-[(3S)-5-methyl-4-oxo-7-(piperidine-1-carbonyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamate
SMILESCN1C(=O)[C@@H](NC(=O)OC(C)(C)C)COc2ccc(C(=O)N3CCCCC3)cc21
InChIInChI=1S/C21H29N3O5/c1-21(2,3)29-20(27)22-15-13-28-17-9-8-14(12-16(17)23(4)19(15)26)18(25)24-10-6-5-7-11-24/h8-9,12,15H,5-7,10-11,13H2,1-4H3,(H,22,27)/t15-/m0/s1
InChIKeySDYMPNVGCVETQC-HNNXBMFYSA-N
MW403.48 g/mol
LogP2.56
Rot. Bonds2

About tert-butyl N-[(3S)-5-methyl-4-oxo-7-(piperidine-1-carbonyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamate

tert-butyl N-[(3S)-5-methyl-4-oxo-7-(piperidine-1-carbonyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamate (PubChem CID 167516360) has the molecular formula C21H29N3O5 and a molecular weight of 403.48 g/mol. Its IUPAC name is tert-butyl N-[(3S)-5-methyl-4-oxo-7-(piperidine-1-carbonyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S)-5-methyl-4-oxo-7-(piperidine-1-carbonyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamate
PubChem CID167516360
Molecular FormulaC21H29N3O5
Molecular Weight403.48 g/mol
Exact Mass403.21
IUPAC Nametert-butyl N-[(3S)-5-methyl-4-oxo-7-(piperidine-1-carbonyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamate
SMILESCN1C(=O)[C@@H](NC(=O)OC(C)(C)C)COc2ccc(C(=O)N3CCCCC3)cc21
InChIInChI=1S/C21H29N3O5/c1-21(2,3)29-20(27)22-15-13-28-17-9-8-14(12-16(17)23(4)19(15)26)18(25)24-10-6-5-7-11-24/h8-9,12,15H,5-7,10-11,13H2,1-4H3,(H,22,27)/t15-/m0/s1
InChIKeySDYMPNVGCVETQC-HNNXBMFYSA-N
XLogP2.56
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-5-methyl-4-oxo-7-(piperidine-1-carbonyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S)-5-methyl-4-oxo-7-(piperidine-1-carbonyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamate (CID 167516360) is tert-butyl N-[(3S)-5-methyl-4-oxo-7-(piperidine-1-carbonyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S)-5-methyl-4-oxo-7-(piperidine-1-carbonyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S)-5-methyl-4-oxo-7-(piperidine-1-carbonyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamate is CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)COc2ccc(C(=O)N3CCCCC3)cc21.
What is the InChIKey of tert-butyl N-[(3S)-5-methyl-4-oxo-7-(piperidine-1-carbonyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamate?
The InChIKey is SDYMPNVGCVETQC-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H29N3O5/c1-21(2,3)29-20(27)22-15-13-28-17-9-8-14(12-16(17)23(4)19(15)26)18(25)24-10-6-5-7-11-24/h8-9,12,15H,5-7,10-11,13H2,1-4H3,(H,22,27)/t15-/m0/s1.
What are the key properties of tert-butyl N-[(3S)-5-methyl-4-oxo-7-(piperidine-1-carbonyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamate?
tert-butyl N-[(3S)-5-methyl-4-oxo-7-(piperidine-1-carbonyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamate has a molecular weight of 403.48 g/mol, XLogP of 2.56, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S)-5-methyl-4-oxo-7-(piperidine-1-carbonyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamate is sourced from PubChem (CID 167516360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).