2-amino-1-(1'-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-4-yl)-3-phenylpropan-1-one

C23H29N3O2 — CID 110234773

IUPAC2-amino-1-(1'-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-4-yl)-3-phenylpropan-1-one
SMILESCN1CCC2(CC1)CN(C(=O)C(N)Cc1ccccc1)Cc1ccccc1O2
InChIInChI=1S/C23H29N3O2/c1-25-13-11-23(12-14-25)17-26(16-19-9-5-6-10-21(19)28-23)22(27)20(24)15-18-7-3-2-4-8-18/h2-10,20H,11-17,24H2,1H3
InChIKeyKFBKZZZIACTFSX-UHFFFAOYSA-N
MW379.50 g/mol
LogP2.44
Rot. Bonds3

About 2-amino-1-(1'-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-4-yl)-3-phenylpropan-1-one

2-amino-1-(1'-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-4-yl)-3-phenylpropan-1-one (PubChem CID 110234773) has the molecular formula C23H29N3O2 and a molecular weight of 379.50 g/mol. Its IUPAC name is 2-amino-1-(1'-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-4-yl)-3-phenylpropan-1-one.

Molecular Properties

Compound Name2-amino-1-(1'-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-4-yl)-3-phenylpropan-1-one
PubChem CID110234773
Molecular FormulaC23H29N3O2
Molecular Weight379.50 g/mol
Exact Mass379.23
IUPAC Name2-amino-1-(1'-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-4-yl)-3-phenylpropan-1-one
SMILESCN1CCC2(CC1)CN(C(=O)C(N)Cc1ccccc1)Cc1ccccc1O2
InChIInChI=1S/C23H29N3O2/c1-25-13-11-23(12-14-25)17-26(16-19-9-5-6-10-21(19)28-23)22(27)20(24)15-18-7-3-2-4-8-18/h2-10,20H,11-17,24H2,1H3
InChIKeyKFBKZZZIACTFSX-UHFFFAOYSA-N
XLogP2.44
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.50
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-amino-3-phenyl-1-spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-oxane]-4-ylpropan-1-one
CID 95797003
1-(1'-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-4-yl)propan-1-one
CID 91919626
2-amino-N-[1-(1'-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-azepane]-4-yl)-1-oxopropan-2-yl]propanamide
CID 110234813
(1'-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-4-yl)-(1-phenylcyclopropyl)methanone
CID 91919622
1-(1'-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-4-yl)-2-phenoxyethanone
CID 91919618
(2S)-2-amino-1-(4-methylpiperazin-1-yl)-3-phenylpropan-1-one
CID 2087046
(2-methylpyrazol-3-yl)-(1'-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-4-yl)methanone
CID 91919632
1-[4-(1-methylpiperidine-4-carbonyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-1'-yl]ethanone
CID 134788094
(5-methylpyrazin-2-yl)-(1'-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-4-yl)methanone
CID 91919615
1-[4'-(methylamino)spiro[3,5-dihydro-1,4-benzoxazepine-2,1'-cyclohexane]-4-yl]-2-phenylethanone
CID 92610246
2-amino-1-(3,3-dimethylpiperidin-1-yl)-3-phenylpropan-1-one;hydrochloride
CID 119295543
1-(4-acetylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-1'-yl)-3-methoxypropan-1-one
CID 95853985

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(1'-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-4-yl)-3-phenylpropan-1-one?
The IUPAC name of 2-amino-1-(1'-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-4-yl)-3-phenylpropan-1-one (CID 110234773) is 2-amino-1-(1'-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-4-yl)-3-phenylpropan-1-one.
What is the SMILES notation for 2-amino-1-(1'-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-4-yl)-3-phenylpropan-1-one?
The canonical SMILES for 2-amino-1-(1'-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-4-yl)-3-phenylpropan-1-one is CN1CCC2(CC1)CN(C(=O)C(N)Cc1ccccc1)Cc1ccccc1O2.
What is the InChIKey of 2-amino-1-(1'-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-4-yl)-3-phenylpropan-1-one?
The InChIKey is KFBKZZZIACTFSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O2/c1-25-13-11-23(12-14-25)17-26(16-19-9-5-6-10-21(19)28-23)22(27)20(24)15-18-7-3-2-4-8-18/h2-10,20H,11-17,24H2,1H3.
What are the key properties of 2-amino-1-(1'-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-4-yl)-3-phenylpropan-1-one?
2-amino-1-(1'-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-4-yl)-3-phenylpropan-1-one has a molecular weight of 379.50 g/mol, XLogP of 2.44, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(1'-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-4-yl)-3-phenylpropan-1-one is sourced from PubChem (CID 110234773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).