4'-(3-hydroxypiperidine-1-carbonyl)-4-methylspiro[3H-1,4-benzoxazepine-2,1'-cyclohexane]-5-one

C21H28N2O4 — CID 110245343

IUPAC4'-(3-hydroxypiperidine-1-carbonyl)-4-methylspiro[3H-1,4-benzoxazepine-2,1'-cyclohexane]-5-one
SMILESCN1CC2(CCC(C(=O)N3CCCC(O)C3)CC2)Oc2ccccc2C1=O
InChIInChI=1S/C21H28N2O4/c1-22-14-21(27-18-7-3-2-6-17(18)20(22)26)10-8-15(9-11-21)19(25)23-12-4-5-16(24)13-23/h2-3,6-7,15-16,24H,4-5,8-14H2,1H3
InChIKeyKDHOAHVQOWWFET-UHFFFAOYSA-N
MW372.47 g/mol
LogP2.06
Rot. Bonds1

About 4'-(3-hydroxypiperidine-1-carbonyl)-4-methylspiro[3H-1,4-benzoxazepine-2,1'-cyclohexane]-5-one

4'-(3-hydroxypiperidine-1-carbonyl)-4-methylspiro[3H-1,4-benzoxazepine-2,1'-cyclohexane]-5-one (PubChem CID 110245343) has the molecular formula C21H28N2O4 and a molecular weight of 372.47 g/mol. Its IUPAC name is 4'-(3-hydroxypiperidine-1-carbonyl)-4-methylspiro[3H-1,4-benzoxazepine-2,1'-cyclohexane]-5-one.

Molecular Properties

Compound Name4'-(3-hydroxypiperidine-1-carbonyl)-4-methylspiro[3H-1,4-benzoxazepine-2,1'-cyclohexane]-5-one
PubChem CID110245343
Molecular FormulaC21H28N2O4
Molecular Weight372.47 g/mol
Exact Mass372.20
IUPAC Name4'-(3-hydroxypiperidine-1-carbonyl)-4-methylspiro[3H-1,4-benzoxazepine-2,1'-cyclohexane]-5-one
SMILESCN1CC2(CCC(C(=O)N3CCCC(O)C3)CC2)Oc2ccccc2C1=O
InChIInChI=1S/C21H28N2O4/c1-22-14-21(27-18-7-3-2-6-17(18)20(22)26)10-8-15(9-11-21)19(25)23-12-4-5-16(24)13-23/h2-3,6-7,15-16,24H,4-5,8-14H2,1H3
InChIKeyKDHOAHVQOWWFET-UHFFFAOYSA-N
XLogP2.06
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4'-(3-hydroxypiperidine-1-carbonyl)-4-methylspiro[3H-1,4-benzoxazepine-2,1'-cyclohexane]-5-one with MolForge

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Related Compounds

ethyl 4-methyl-5-oxospiro[3H-1,4-benzoxazepine-2,4'-cyclohexane]-1'-carboxylate
CID 92592951
4'-[(3S,4S)-4-hydroxy-3-methylpiperidine-1-carbonyl]spiro[3,4-dihydro-1,4-benzoxazepine-2,1'-cyclohexane]-5-one
CID 92584675
(1'R,2S,5'S,6'S)-6'-[(3S)-3-hydroxypiperidine-1-carbonyl]spiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-4-one
CID 124791528
2,3-dihydro-1H-inden-2-yl-(3-hydroxypiperidin-1-yl)methanone
CID 112530917
1'-(1-acetylpiperidine-4-carbonyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108734267
cyclopentyl-[(3S)-3-hydroxypiperidin-1-yl]methanone
CID 93040537
(2S)-1'-(1-propan-2-ylpiperidine-4-carbonyl)spiro[3H-chromene-2,3'-pyrrolidine]-4-one
CID 97274102
(1'S,2R,4'R,5'R)-5'-[(3R)-3-hydroxypiperidine-1-carbonyl]spiro[3H-1,3-benzoxazine-2,2'-bicyclo[2.2.2]octane]-4-one
CID 124792401
(1'R,2R,4'S,5'S)-5'-[(3S)-3-hydroxypiperidine-1-carbonyl]spiro[3H-1,3-benzoxazine-2,2'-bicyclo[2.2.2]octane]-4-one
CID 98069450
3'-hydroxy-2-methylspiro[3H-isoquinoline-4,1'-cyclohexane]-1-one
CID 156775286
4-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]-1'-methylspiro[3H-1,4-benzoxazepine-2,4'-piperidine]-5-one
CID 110213269
[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[(3R)-3-hydroxypiperidin-1-yl]methanone
CID 93032725

Frequently Asked Questions

What is the IUPAC name of 4'-(3-hydroxypiperidine-1-carbonyl)-4-methylspiro[3H-1,4-benzoxazepine-2,1'-cyclohexane]-5-one?
The IUPAC name of 4'-(3-hydroxypiperidine-1-carbonyl)-4-methylspiro[3H-1,4-benzoxazepine-2,1'-cyclohexane]-5-one (CID 110245343) is 4'-(3-hydroxypiperidine-1-carbonyl)-4-methylspiro[3H-1,4-benzoxazepine-2,1'-cyclohexane]-5-one.
What is the SMILES notation for 4'-(3-hydroxypiperidine-1-carbonyl)-4-methylspiro[3H-1,4-benzoxazepine-2,1'-cyclohexane]-5-one?
The canonical SMILES for 4'-(3-hydroxypiperidine-1-carbonyl)-4-methylspiro[3H-1,4-benzoxazepine-2,1'-cyclohexane]-5-one is CN1CC2(CCC(C(=O)N3CCCC(O)C3)CC2)Oc2ccccc2C1=O.
What is the InChIKey of 4'-(3-hydroxypiperidine-1-carbonyl)-4-methylspiro[3H-1,4-benzoxazepine-2,1'-cyclohexane]-5-one?
The InChIKey is KDHOAHVQOWWFET-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O4/c1-22-14-21(27-18-7-3-2-6-17(18)20(22)26)10-8-15(9-11-21)19(25)23-12-4-5-16(24)13-23/h2-3,6-7,15-16,24H,4-5,8-14H2,1H3.
What are the key properties of 4'-(3-hydroxypiperidine-1-carbonyl)-4-methylspiro[3H-1,4-benzoxazepine-2,1'-cyclohexane]-5-one?
4'-(3-hydroxypiperidine-1-carbonyl)-4-methylspiro[3H-1,4-benzoxazepine-2,1'-cyclohexane]-5-one has a molecular weight of 372.47 g/mol, XLogP of 2.06, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4'-(3-hydroxypiperidine-1-carbonyl)-4-methylspiro[3H-1,4-benzoxazepine-2,1'-cyclohexane]-5-one is sourced from PubChem (CID 110245343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).