N-tert-butyl-2-(6-oxo-6a,7,8,9,10,10a-hexahydrobenzo[b][1,4]benzoxazepin-5-yl)acetamide

C19H26N2O3 — CID 91704342

IUPACN-tert-butyl-2-(6-oxo-6a,7,8,9,10,10a-hexahydrobenzo[b][1,4]benzoxazepin-5-yl)acetamide
SMILESCC(C)(C)NC(=O)CN1C(=O)C2CCCCC2Oc2ccccc21
InChIInChI=1S/C19H26N2O3/c1-19(2,3)20-17(22)12-21-14-9-5-7-11-16(14)24-15-10-6-4-8-13(15)18(21)23/h5,7,9,11,13,15H,4,6,8,10,12H2,1-3H3,(H,20,22)
InChIKeyPUWHGMZUTJKJIZ-UHFFFAOYSA-N
MW330.43 g/mol
LogP2.89
Rot. Bonds2

About N-tert-butyl-2-(6-oxo-6a,7,8,9,10,10a-hexahydrobenzo[b][1,4]benzoxazepin-5-yl)acetamide

N-tert-butyl-2-(6-oxo-6a,7,8,9,10,10a-hexahydrobenzo[b][1,4]benzoxazepin-5-yl)acetamide (PubChem CID 91704342) has the molecular formula C19H26N2O3 and a molecular weight of 330.43 g/mol. Its IUPAC name is N-tert-butyl-2-(6-oxo-6a,7,8,9,10,10a-hexahydrobenzo[b][1,4]benzoxazepin-5-yl)acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-(6-oxo-6a,7,8,9,10,10a-hexahydrobenzo[b][1,4]benzoxazepin-5-yl)acetamide
PubChem CID91704342
Molecular FormulaC19H26N2O3
Molecular Weight330.43 g/mol
Exact Mass330.19
IUPAC NameN-tert-butyl-2-(6-oxo-6a,7,8,9,10,10a-hexahydrobenzo[b][1,4]benzoxazepin-5-yl)acetamide
SMILESCC(C)(C)NC(=O)CN1C(=O)C2CCCCC2Oc2ccccc21
InChIInChI=1S/C19H26N2O3/c1-19(2,3)20-17(22)12-21-14-9-5-7-11-16(14)24-15-10-6-4-8-13(15)18(21)23/h5,7,9,11,13,15H,4,6,8,10,12H2,1-3H3,(H,20,22)
InChIKeyPUWHGMZUTJKJIZ-UHFFFAOYSA-N
XLogP2.89
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-(aminomethyl)pentan-3-yl]-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide;hydrochloride
CID 119570584
2-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-propan-2-ylacetamide
CID 7437484
N-cyclopropyl-2-(2-ethyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 3155025
N-cyclopropyl-2-[(2S)-2-ethyl-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 757970
2-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetohydrazide
CID 28520009
N-(dicyclopropylmethyl)-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 24620792
N-(dicyclopropylmethyl)-2-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 30263890
2-[(2S)-2-ethyl-3-oxo-1,4-benzoxazin-4-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 7236802
2-[(2R)-2-ethyl-3-oxo-1,4-benzoxazin-4-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 6542601
[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl-[2-(tert-butylamino)-2-oxoethyl]-methylazanium
CID 11938519
N-(1-adamantyl)-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 43816327
N-[2-(azepan-1-yl)phenyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide
CID 128925593

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-(6-oxo-6a,7,8,9,10,10a-hexahydrobenzo[b][1,4]benzoxazepin-5-yl)acetamide?
The IUPAC name of N-tert-butyl-2-(6-oxo-6a,7,8,9,10,10a-hexahydrobenzo[b][1,4]benzoxazepin-5-yl)acetamide (CID 91704342) is N-tert-butyl-2-(6-oxo-6a,7,8,9,10,10a-hexahydrobenzo[b][1,4]benzoxazepin-5-yl)acetamide.
What is the SMILES notation for N-tert-butyl-2-(6-oxo-6a,7,8,9,10,10a-hexahydrobenzo[b][1,4]benzoxazepin-5-yl)acetamide?
The canonical SMILES for N-tert-butyl-2-(6-oxo-6a,7,8,9,10,10a-hexahydrobenzo[b][1,4]benzoxazepin-5-yl)acetamide is CC(C)(C)NC(=O)CN1C(=O)C2CCCCC2Oc2ccccc21.
What is the InChIKey of N-tert-butyl-2-(6-oxo-6a,7,8,9,10,10a-hexahydrobenzo[b][1,4]benzoxazepin-5-yl)acetamide?
The InChIKey is PUWHGMZUTJKJIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O3/c1-19(2,3)20-17(22)12-21-14-9-5-7-11-16(14)24-15-10-6-4-8-13(15)18(21)23/h5,7,9,11,13,15H,4,6,8,10,12H2,1-3H3,(H,20,22).
What are the key properties of N-tert-butyl-2-(6-oxo-6a,7,8,9,10,10a-hexahydrobenzo[b][1,4]benzoxazepin-5-yl)acetamide?
N-tert-butyl-2-(6-oxo-6a,7,8,9,10,10a-hexahydrobenzo[b][1,4]benzoxazepin-5-yl)acetamide has a molecular weight of 330.43 g/mol, XLogP of 2.89, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-(6-oxo-6a,7,8,9,10,10a-hexahydrobenzo[b][1,4]benzoxazepin-5-yl)acetamide is sourced from PubChem (CID 91704342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).