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

C21H29ClN2OS — CID 171667286

IUPAC1'-ethyl-7-methyl-4-(thiophen-3-ylmethyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine];hydrochloride
SMILESCCN1CCC2(CC1)CN(Cc1ccsc1)Cc1cc(C)ccc1O2.Cl
InChIInChI=1S/C21H28N2OS.ClH/c1-3-22-9-7-21(8-10-22)16-23(13-18-6-11-25-15-18)14-19-12-17(2)4-5-20(19)24-21;/h4-6,11-12,15H,3,7-10,13-14,16H2,1-2H3;1H
InChIKeyIJAUXKSXHHKIQN-UHFFFAOYSA-N
MW393.00 g/mol
LogP4.73
Rot. Bonds3

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

1'-ethyl-7-methyl-4-(thiophen-3-ylmethyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine];hydrochloride (PubChem CID 171667286) has the molecular formula C21H29ClN2OS and a molecular weight of 393.00 g/mol. Its IUPAC name is 1'-ethyl-7-methyl-4-(thiophen-3-ylmethyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine];hydrochloride.

Molecular Properties

Compound Name1'-ethyl-7-methyl-4-(thiophen-3-ylmethyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine];hydrochloride
PubChem CID171667286
Molecular FormulaC21H29ClN2OS
Molecular Weight393.00 g/mol
Exact Mass392.17
IUPAC Name1'-ethyl-7-methyl-4-(thiophen-3-ylmethyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine];hydrochloride
SMILESCCN1CCC2(CC1)CN(Cc1ccsc1)Cc1cc(C)ccc1O2.Cl
InChIInChI=1S/C21H28N2OS.ClH/c1-3-22-9-7-21(8-10-22)16-23(13-18-6-11-25-15-18)14-19-12-17(2)4-5-20(19)24-21;/h4-6,11-12,15H,3,7-10,13-14,16H2,1-2H3;1H
InChIKeyIJAUXKSXHHKIQN-UHFFFAOYSA-N
XLogP4.73
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.00
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1'-ethyl-7-methyl-4-[(2-propylpyrimidin-5-yl)methyl]spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]
CID 95853848
1'-ethyl-7-methyl-4-(oxolan-3-ylmethyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]
CID 110234258
7-methyl-4-methylsulfonyl-1'-(2-pyrrolidin-1-ylethyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]
CID 92559990
propan-2-yl 2-(4-acetyl-7-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-1'-yl)acetate
CID 95854095
2-(2-methoxyethyl)-1'-(thiophen-3-ylmethyl)spiro[3H-5,1λ6,2-benzoxathiazepine-4,3'-pyrrolidine] 1,1-dioxide
CID 131668736
ethane;1'-(2-fluoroethyl)-5-methylspiro[3H-1-benzofuran-2,4'-piperidine]
CID 145338251
1'-methyl-4-(thiophen-2-ylmethyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]
CID 46965675
1'-methyl-4-(pyridin-4-ylmethyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]
CID 46965684
1-[(2R)-7-methyl-1'-(pyridin-4-ylmethyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,3'-piperidine]-4-yl]ethanone
CID 95796947
4-[(4-ethoxy-3-methoxyphenyl)methyl]-1'-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine];hydrochloride
CID 171667283
1'-ethyl-6-methylspiro[3,4-dihydrochromene-2,4'-azepane]-4-amine
CID 114709709
1,1-dimethyl-3-[(5R,9S)-2-(thiophen-3-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-yl]urea
CID 97483726

Frequently Asked Questions

What is the IUPAC name of 1'-ethyl-7-methyl-4-(thiophen-3-ylmethyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine];hydrochloride?
The IUPAC name of 1'-ethyl-7-methyl-4-(thiophen-3-ylmethyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine];hydrochloride (CID 171667286) is 1'-ethyl-7-methyl-4-(thiophen-3-ylmethyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine];hydrochloride.
What is the SMILES notation for 1'-ethyl-7-methyl-4-(thiophen-3-ylmethyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine];hydrochloride?
The canonical SMILES for 1'-ethyl-7-methyl-4-(thiophen-3-ylmethyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine];hydrochloride is CCN1CCC2(CC1)CN(Cc1ccsc1)Cc1cc(C)ccc1O2.Cl.
What is the InChIKey of 1'-ethyl-7-methyl-4-(thiophen-3-ylmethyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine];hydrochloride?
The InChIKey is IJAUXKSXHHKIQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2OS.ClH/c1-3-22-9-7-21(8-10-22)16-23(13-18-6-11-25-15-18)14-19-12-17(2)4-5-20(19)24-21;/h4-6,11-12,15H,3,7-10,13-14,16H2,1-2H3;1H.
What are the key properties of 1'-ethyl-7-methyl-4-(thiophen-3-ylmethyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine];hydrochloride?
1'-ethyl-7-methyl-4-(thiophen-3-ylmethyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine];hydrochloride has a molecular weight of 393.00 g/mol, XLogP of 4.73, 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-(thiophen-3-ylmethyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine];hydrochloride is sourced from PubChem (CID 171667286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).