2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[(S)-(3-hydroxycyclobutyl)-phenylmethyl]acetamide

C22H26N2O3 — CID 124750124

IUPAC2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[(S)-(3-hydroxycyclobutyl)-phenylmethyl]acetamide
SMILESO=C(CN1CCOc2ccccc2C1)N[C@H](c1ccccc1)C1CC(O)C1
InChIInChI=1S/C22H26N2O3/c25-19-12-18(13-19)22(16-6-2-1-3-7-16)23-21(26)15-24-10-11-27-20-9-5-4-8-17(20)14-24/h1-9,18-19,22,25H,10-15H2,(H,23,26)/t18?,19?,22-/m1/s1
InChIKeyCEJPPCJELMZXSQ-OBFZPWGMSA-N
MW366.46 g/mol
LogP2.51
Rot. Bonds5

About 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[(S)-(3-hydroxycyclobutyl)-phenylmethyl]acetamide

2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[(S)-(3-hydroxycyclobutyl)-phenylmethyl]acetamide (PubChem CID 124750124) has the molecular formula C22H26N2O3 and a molecular weight of 366.46 g/mol. Its IUPAC name is 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[(S)-(3-hydroxycyclobutyl)-phenylmethyl]acetamide.

Molecular Properties

Compound Name2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[(S)-(3-hydroxycyclobutyl)-phenylmethyl]acetamide
PubChem CID124750124
Molecular FormulaC22H26N2O3
Molecular Weight366.46 g/mol
Exact Mass366.19
IUPAC Name2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[(S)-(3-hydroxycyclobutyl)-phenylmethyl]acetamide
SMILESO=C(CN1CCOc2ccccc2C1)N[C@H](c1ccccc1)C1CC(O)C1
InChIInChI=1S/C22H26N2O3/c25-19-12-18(13-19)22(16-6-2-1-3-7-16)23-21(26)15-24-10-11-27-20-9-5-4-8-17(20)14-24/h1-9,18-19,22,25H,10-15H2,(H,23,26)/t18?,19?,22-/m1/s1
InChIKeyCEJPPCJELMZXSQ-OBFZPWGMSA-N
XLogP2.51
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[(S)-(3-hydroxycyclobutyl)-phenylmethyl]acetamide with MolForge

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Related Compounds

4-benzyl-N-butyl-3-oxo-5H-1,4-benzoxazepine-5-carboxamide
CID 10498198
N,4-dibenzyl-3-oxo-5H-1,4-benzoxazepine-5-carboxamide
CID 53300142
N-[(2S,3R)-4-[[(4S)-6-ethylspiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide
CID 71452990
N-[2-(2-ethyl-7-methoxy-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)ethyl]-1-methyl-2-piperidinecarboxamide
CID 45165708
1-{3-[2-(2-fluorophenyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]propanoyl}-L-prolinamide
CID 45165863
N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-(2-methylphenoxy)acetamide
CID 24978990
N-cyclohexyl-4-cyclopropyl-3-oxo-5H-1,4-benzoxazepine-5-carboxamide
CID 53300154
N-cyclohexyl-3-oxo-4-(2-phenylethyl)-5H-1,4-benzoxazepine-5-carboxamide
CID 53300155
4-benzyl-N-cyclopentyl-3-oxo-5H-1,4-benzoxazepine-5-carboxamide
CID 53300164
2-(Cyclohexylcarbonyl)-4-oxo-1,2,3,6,7,12b-hexahydropyrazino[1,2-d][1,4]benzoxazepine
CID 14547399
N-tert-Butyl-3-oxo-4-benzyl-2,3,4,5-tetrahydro-1,4-benzooxazepine-5-carboxamide
CID 53300187
4-Morpholineacetamide, N-(1-(2-methoxyphenyl)propyl)-
CID 3047546

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[(S)-(3-hydroxycyclobutyl)-phenylmethyl]acetamide?
The IUPAC name of 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[(S)-(3-hydroxycyclobutyl)-phenylmethyl]acetamide (CID 124750124) is 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[(S)-(3-hydroxycyclobutyl)-phenylmethyl]acetamide.
What is the SMILES notation for 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[(S)-(3-hydroxycyclobutyl)-phenylmethyl]acetamide?
The canonical SMILES for 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[(S)-(3-hydroxycyclobutyl)-phenylmethyl]acetamide is O=C(CN1CCOc2ccccc2C1)N[C@H](c1ccccc1)C1CC(O)C1.
What is the InChIKey of 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[(S)-(3-hydroxycyclobutyl)-phenylmethyl]acetamide?
The InChIKey is CEJPPCJELMZXSQ-OBFZPWGMSA-N. The full InChI is InChI=1S/C22H26N2O3/c25-19-12-18(13-19)22(16-6-2-1-3-7-16)23-21(26)15-24-10-11-27-20-9-5-4-8-17(20)14-24/h1-9,18-19,22,25H,10-15H2,(H,23,26)/t18?,19?,22-/m1/s1.
What are the key properties of 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[(S)-(3-hydroxycyclobutyl)-phenylmethyl]acetamide?
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[(S)-(3-hydroxycyclobutyl)-phenylmethyl]acetamide has a molecular weight of 366.46 g/mol, XLogP of 2.51, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[(S)-(3-hydroxycyclobutyl)-phenylmethyl]acetamide is sourced from PubChem (CID 124750124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).