2-[2-[[(4aS,9aS)-4-methyl-3-oxo-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-7-yl]methyl]-4-tert-butylphenoxy]acetamide

C22H33N3O4 — CID 110160277

IUPAC2-[2-[[(4aS,9aS)-4-methyl-3-oxo-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-7-yl]methyl]-4-tert-butylphenoxy]acetamide
SMILESCN1C(=O)CO[C@H]2CCN(Cc3cc(C(C)(C)C)ccc3OCC(N)=O)CC[C@@H]21
InChIInChI=1S/C22H33N3O4/c1-22(2,3)16-5-6-18(28-13-20(23)26)15(11-16)12-25-9-7-17-19(8-10-25)29-14-21(27)24(17)4/h5-6,11,17,19H,7-10,12-14H2,1-4H3,(H2,23,26)/t17-,19-/m0/s1
InChIKeyHZOAJJFQVCHJSI-HKUYNNGSSA-N
MW403.52 g/mol
LogP1.67
Rot. Bonds5

About 2-[2-[[(4aS,9aS)-4-methyl-3-oxo-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-7-yl]methyl]-4-tert-butylphenoxy]acetamide

2-[2-[[(4aS,9aS)-4-methyl-3-oxo-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-7-yl]methyl]-4-tert-butylphenoxy]acetamide (PubChem CID 110160277) has the molecular formula C22H33N3O4 and a molecular weight of 403.52 g/mol. Its IUPAC name is 2-[2-[[(4aS,9aS)-4-methyl-3-oxo-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-7-yl]methyl]-4-tert-butylphenoxy]acetamide.

Molecular Properties

Compound Name2-[2-[[(4aS,9aS)-4-methyl-3-oxo-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-7-yl]methyl]-4-tert-butylphenoxy]acetamide
PubChem CID110160277
Molecular FormulaC22H33N3O4
Molecular Weight403.52 g/mol
Exact Mass403.25
IUPAC Name2-[2-[[(4aS,9aS)-4-methyl-3-oxo-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-7-yl]methyl]-4-tert-butylphenoxy]acetamide
SMILESCN1C(=O)CO[C@H]2CCN(Cc3cc(C(C)(C)C)ccc3OCC(N)=O)CC[C@@H]21
InChIInChI=1S/C22H33N3O4/c1-22(2,3)16-5-6-18(28-13-20(23)26)15(11-16)12-25-9-7-17-19(8-10-25)29-14-21(27)24(17)4/h5-6,11,17,19H,7-10,12-14H2,1-4H3,(H2,23,26)/t17-,19-/m0/s1
InChIKeyHZOAJJFQVCHJSI-HKUYNNGSSA-N
XLogP1.67
TPSA85.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.52
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[2-[[(4aS,9aS)-4-methyl-3-oxo-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-7-yl]methyl]-4-tert-butylphenoxy]acetamide with MolForge

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Related Compounds

(4aS,9aS)-7-[(5-tert-butyl-2-phenylmethoxyphenyl)methyl]-4-methyl-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one
CID 110160287
(4aS,9aS)-7-[(5-chloro-2-phenylmethoxyphenyl)methyl]-4-methyl-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one
CID 110160323
2-[2-[[(4aR,9aR)-5-methylsulfonyl-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-1-yl]methyl]-4-tert-butylphenoxy]acetamide
CID 110148151
2-[4-[[(4aS,8aR)-3-oxo-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-6-yl]methyl]-2-methoxyphenoxy]acetamide
CID 110135846
2-[4-tert-butyl-2-[[[(1R,2R,3R)-2-hydroxy-3-pyrrolidin-1-ylcyclohexyl]-methylamino]methyl]phenoxy]acetamide
CID 110160279
2-[2-[[(3S)-3-benzyl-2-methyl-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]methyl]-5-tert-butylphenoxy]acetamide
CID 129455973
(4aS,9aS)-7-[2-(4-fluorophenoxy)acetyl]-4-methyl-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one
CID 110127092
2-(4-tert-butyl-2-formylphenoxy)acetamide
CID 175660582
(4aS,9aS)-4-benzyl-7-[(2,5-dimethoxyphenyl)methyl]-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one
CID 134808928
(4aS,9aS)-4-methyl-7-[2-(5-methylthiophen-2-yl)acetyl]-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one
CID 110127019
2-[2-[[(5aR,9aR)-7-acetyl-3,4,5,5a,6,8,9,9a-octahydro-2H-pyrido[4,3-b]azepin-1-yl]methyl]-4-tert-butylphenoxy]acetic acid
CID 110148136
2-[2-[[(4aS,9aS)-3-oxo-4a,5,6,8,9,9a-hexahydro-4H-[1,4]oxazino[2,3-d]azepin-7-yl]methyl]phenoxy]acetic acid
CID 110127105

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(4aS,9aS)-4-methyl-3-oxo-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-7-yl]methyl]-4-tert-butylphenoxy]acetamide?
The IUPAC name of 2-[2-[[(4aS,9aS)-4-methyl-3-oxo-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-7-yl]methyl]-4-tert-butylphenoxy]acetamide (CID 110160277) is 2-[2-[[(4aS,9aS)-4-methyl-3-oxo-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-7-yl]methyl]-4-tert-butylphenoxy]acetamide.
What is the SMILES notation for 2-[2-[[(4aS,9aS)-4-methyl-3-oxo-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-7-yl]methyl]-4-tert-butylphenoxy]acetamide?
The canonical SMILES for 2-[2-[[(4aS,9aS)-4-methyl-3-oxo-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-7-yl]methyl]-4-tert-butylphenoxy]acetamide is CN1C(=O)CO[C@H]2CCN(Cc3cc(C(C)(C)C)ccc3OCC(N)=O)CC[C@@H]21.
What is the InChIKey of 2-[2-[[(4aS,9aS)-4-methyl-3-oxo-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-7-yl]methyl]-4-tert-butylphenoxy]acetamide?
The InChIKey is HZOAJJFQVCHJSI-HKUYNNGSSA-N. The full InChI is InChI=1S/C22H33N3O4/c1-22(2,3)16-5-6-18(28-13-20(23)26)15(11-16)12-25-9-7-17-19(8-10-25)29-14-21(27)24(17)4/h5-6,11,17,19H,7-10,12-14H2,1-4H3,(H2,23,26)/t17-,19-/m0/s1.
What are the key properties of 2-[2-[[(4aS,9aS)-4-methyl-3-oxo-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-7-yl]methyl]-4-tert-butylphenoxy]acetamide?
2-[2-[[(4aS,9aS)-4-methyl-3-oxo-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-7-yl]methyl]-4-tert-butylphenoxy]acetamide has a molecular weight of 403.52 g/mol, XLogP of 1.67, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[(4aS,9aS)-4-methyl-3-oxo-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-7-yl]methyl]-4-tert-butylphenoxy]acetamide is sourced from PubChem (CID 110160277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).