1'-ethyl-7-methyl-4-(oxolan-3-ylmethyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]

C21H32N2O2 — CID 110234258

IUPAC1'-ethyl-7-methyl-4-(oxolan-3-ylmethyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]
SMILESCCN1CCC2(CC1)CN(CC1CCOC1)Cc1cc(C)ccc1O2
InChIInChI=1S/C21H32N2O2/c1-3-22-9-7-21(8-10-22)16-23(13-18-6-11-24-15-18)14-19-12-17(2)4-5-20(19)25-21/h4-5,12,18H,3,6-11,13-16H2,1-2H3
InChIKeyNGUDKTYCSQSNLN-UHFFFAOYSA-N
MW344.50 g/mol
LogP3.08
Rot. Bonds3

About 1'-ethyl-7-methyl-4-(oxolan-3-ylmethyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]

1'-ethyl-7-methyl-4-(oxolan-3-ylmethyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine] (PubChem CID 110234258) has the molecular formula C21H32N2O2 and a molecular weight of 344.50 g/mol. Its IUPAC name is 1'-ethyl-7-methyl-4-(oxolan-3-ylmethyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine].

Molecular Properties

Compound Name1'-ethyl-7-methyl-4-(oxolan-3-ylmethyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]
PubChem CID110234258
Molecular FormulaC21H32N2O2
Molecular Weight344.50 g/mol
Exact Mass344.25
IUPAC Name1'-ethyl-7-methyl-4-(oxolan-3-ylmethyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]
SMILESCCN1CCC2(CC1)CN(CC1CCOC1)Cc1cc(C)ccc1O2
InChIInChI=1S/C21H32N2O2/c1-3-22-9-7-21(8-10-22)16-23(13-18-6-11-24-15-18)14-19-12-17(2)4-5-20(19)25-21/h4-5,12,18H,3,6-11,13-16H2,1-2H3
InChIKeyNGUDKTYCSQSNLN-UHFFFAOYSA-N
XLogP3.08
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.50
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1'-ethyl-7-methyl-4-(oxolan-3-ylmethyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine] with MolForge

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Related Compounds

7-methoxy-1'-methyl-4-(oxolan-3-ylmethyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-azepane]
CID 110234562
1'-ethyl-7-methyl-4-(thiophen-3-ylmethyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine];hydrochloride
CID 171667286
1'-ethyl-7-methyl-4-[(2-propylpyrimidin-5-yl)methyl]spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]
CID 95853848
1'-methyl-2-(oxolan-3-ylmethyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]
CID 134079358
4-(3-methylphenoxy)-1-(oxolan-3-ylmethyl)piperidine-4-carboxylic acid
CID 70788551
7-methyl-4-methylsulfonyl-1'-(2-pyrrolidin-1-ylethyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]
CID 92559990
4-(4-methylphenyl)-1-(oxolan-3-ylmethyl)piperidine
CID 155201522
1'-ethyl-6-methylspiro[3,4-dihydrochromene-2,4'-azepane]-4-amine
CID 114709709
N-[(1R,2R)-2,6-dimethyl-2,3-dihydro-1H-inden-1-yl]-1-[[(3R)-oxolan-3-yl]methyl]piperidin-4-amine
CID 129436285
ethane;1'-(2-fluoroethyl)-5-methylspiro[3H-1-benzofuran-2,4'-piperidine]
CID 145338251
propan-2-yl 2-(4-acetyl-7-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-1'-yl)acetate
CID 95854095
2-(2,5-dimethylphenyl)-N-[1-[[(3S)-oxolan-3-yl]methyl]piperidin-4-yl]acetamide
CID 95631988

Frequently Asked Questions

What is the IUPAC name of 1'-ethyl-7-methyl-4-(oxolan-3-ylmethyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]?
The IUPAC name of 1'-ethyl-7-methyl-4-(oxolan-3-ylmethyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine] (CID 110234258) is 1'-ethyl-7-methyl-4-(oxolan-3-ylmethyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine].
What is the SMILES notation for 1'-ethyl-7-methyl-4-(oxolan-3-ylmethyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]?
The canonical SMILES for 1'-ethyl-7-methyl-4-(oxolan-3-ylmethyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine] is CCN1CCC2(CC1)CN(CC1CCOC1)Cc1cc(C)ccc1O2.
What is the InChIKey of 1'-ethyl-7-methyl-4-(oxolan-3-ylmethyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]?
The InChIKey is NGUDKTYCSQSNLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O2/c1-3-22-9-7-21(8-10-22)16-23(13-18-6-11-24-15-18)14-19-12-17(2)4-5-20(19)25-21/h4-5,12,18H,3,6-11,13-16H2,1-2H3.
What are the key properties of 1'-ethyl-7-methyl-4-(oxolan-3-ylmethyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]?
1'-ethyl-7-methyl-4-(oxolan-3-ylmethyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine] has a molecular weight of 344.50 g/mol, XLogP of 3.08, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-ethyl-7-methyl-4-(oxolan-3-ylmethyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine] is sourced from PubChem (CID 110234258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).