(2S)-2-amino-3-phenyl-1-spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-oxane]-4-ylpropan-1-one

C22H26N2O3 — CID 95797003

IUPAC(2S)-2-amino-3-phenyl-1-spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-oxane]-4-ylpropan-1-one
SMILESN[C@@H](Cc1ccccc1)C(=O)N1Cc2ccccc2OC2(CCOCC2)C1
InChIInChI=1S/C22H26N2O3/c23-19(14-17-6-2-1-3-7-17)21(25)24-15-18-8-4-5-9-20(18)27-22(16-24)10-12-26-13-11-22/h1-9,19H,10-16,23H2/t19-/m0/s1
InChIKeyPVEDCFBQXLHUMW-IBGZPJMESA-N
MW366.46 g/mol
LogP2.53
Rot. Bonds3

About (2S)-2-amino-3-phenyl-1-spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-oxane]-4-ylpropan-1-one

(2S)-2-amino-3-phenyl-1-spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-oxane]-4-ylpropan-1-one (PubChem CID 95797003) has the molecular formula C22H26N2O3 and a molecular weight of 366.46 g/mol. Its IUPAC name is (2S)-2-amino-3-phenyl-1-spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-oxane]-4-ylpropan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-3-phenyl-1-spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-oxane]-4-ylpropan-1-one
PubChem CID95797003
Molecular FormulaC22H26N2O3
Molecular Weight366.46 g/mol
Exact Mass366.19
IUPAC Name(2S)-2-amino-3-phenyl-1-spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-oxane]-4-ylpropan-1-one
SMILESN[C@@H](Cc1ccccc1)C(=O)N1Cc2ccccc2OC2(CCOCC2)C1
InChIInChI=1S/C22H26N2O3/c23-19(14-17-6-2-1-3-7-17)21(25)24-15-18-8-4-5-9-20(18)27-22(16-24)10-12-26-13-11-22/h1-9,19H,10-16,23H2/t19-/m0/s1
InChIKeyPVEDCFBQXLHUMW-IBGZPJMESA-N
XLogP2.53
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-1-(1'-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-4-yl)-3-phenylpropan-1-one
CID 110234773
2-methyl-1-spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-oxane]-4-yl-3-(1,2,4-triazol-1-yl)propan-1-one
CID 110213702
N-(1-oxo-1-spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-oxane]-4-ylpropan-2-yl)benzenesulfonamide
CID 110213797
1-[4'-(methylamino)spiro[3,5-dihydro-1,4-benzoxazepine-2,1'-cyclohexane]-4-yl]-2-phenylethanone
CID 92610246
2-amino-1-(1,4-oxazepan-4-yl)-3-phenylpropan-1-one;hydrochloride
CID 119295495
2-chloro-1-spiro[3,5-dihydro-1,4-benzoxazepine-2,1'-cyclobutane]-4-ylethanone
CID 166407522
(2S)-2-amino-1-(1,3-dihydroisoindol-2-yl)-3-(4-hydroxyphenyl)propan-1-one
CID 62230153
1-[1'-(oxane-4-carbonyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-4-yl]ethanone
CID 95853993
2-amino-1-(1,3-dihydroisoindol-2-yl)-3-[4-(2,3-dihydroxypropyl)phenyl]propan-1-one
CID 69192437
2-amino-1-(1,3-dihydroisoindol-2-yl)-3-[4-[(2R)-2,3-dihydroxypropyl]phenyl]propan-1-one
CID 69192434
(2S)-2-amino-1-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-3-phenylpropan-1-one
CID 107218805
(2S)-2-amino-1-(2,2-dimethylmorpholin-4-yl)-3-phenylpropan-1-one;hydrochloride
CID 119294272

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-phenyl-1-spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-oxane]-4-ylpropan-1-one?
The IUPAC name of (2S)-2-amino-3-phenyl-1-spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-oxane]-4-ylpropan-1-one (CID 95797003) is (2S)-2-amino-3-phenyl-1-spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-oxane]-4-ylpropan-1-one.
What is the SMILES notation for (2S)-2-amino-3-phenyl-1-spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-oxane]-4-ylpropan-1-one?
The canonical SMILES for (2S)-2-amino-3-phenyl-1-spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-oxane]-4-ylpropan-1-one is N[C@@H](Cc1ccccc1)C(=O)N1Cc2ccccc2OC2(CCOCC2)C1.
What is the InChIKey of (2S)-2-amino-3-phenyl-1-spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-oxane]-4-ylpropan-1-one?
The InChIKey is PVEDCFBQXLHUMW-IBGZPJMESA-N. The full InChI is InChI=1S/C22H26N2O3/c23-19(14-17-6-2-1-3-7-17)21(25)24-15-18-8-4-5-9-20(18)27-22(16-24)10-12-26-13-11-22/h1-9,19H,10-16,23H2/t19-/m0/s1.
What are the key properties of (2S)-2-amino-3-phenyl-1-spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-oxane]-4-ylpropan-1-one?
(2S)-2-amino-3-phenyl-1-spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-oxane]-4-ylpropan-1-one has a molecular weight of 366.46 g/mol, XLogP of 2.53, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-phenyl-1-spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-oxane]-4-ylpropan-1-one is sourced from PubChem (CID 95797003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).