2-[1'-[(1-methylimidazol-2-yl)methyl]spiro[2,3-dihydro-4,1-benzoxazepine-5,4'-piperidine]-1-yl]ethanol

C20H28N4O2 — CID 97401464

IUPAC2-[1'-[(1-methylimidazol-2-yl)methyl]spiro[2,3-dihydro-4,1-benzoxazepine-5,4'-piperidine]-1-yl]ethanol
SMILESCn1ccnc1CN1CCC2(CC1)OCCN(CCO)c1ccccc12
InChIInChI=1S/C20H28N4O2/c1-22-11-8-21-19(22)16-23-9-6-20(7-10-23)17-4-2-3-5-18(17)24(12-14-25)13-15-26-20/h2-5,8,11,25H,6-7,9-10,12-16H2,1H3
InChIKeyBBHVVSSCAZVTKV-UHFFFAOYSA-N
MW356.47 g/mol
LogP1.74
Rot. Bonds4

About 2-[1'-[(1-methylimidazol-2-yl)methyl]spiro[2,3-dihydro-4,1-benzoxazepine-5,4'-piperidine]-1-yl]ethanol

2-[1'-[(1-methylimidazol-2-yl)methyl]spiro[2,3-dihydro-4,1-benzoxazepine-5,4'-piperidine]-1-yl]ethanol (PubChem CID 97401464) has the molecular formula C20H28N4O2 and a molecular weight of 356.47 g/mol. Its IUPAC name is 2-[1'-[(1-methylimidazol-2-yl)methyl]spiro[2,3-dihydro-4,1-benzoxazepine-5,4'-piperidine]-1-yl]ethanol.

Molecular Properties

Compound Name2-[1'-[(1-methylimidazol-2-yl)methyl]spiro[2,3-dihydro-4,1-benzoxazepine-5,4'-piperidine]-1-yl]ethanol
PubChem CID97401464
Molecular FormulaC20H28N4O2
Molecular Weight356.47 g/mol
Exact Mass356.22
IUPAC Name2-[1'-[(1-methylimidazol-2-yl)methyl]spiro[2,3-dihydro-4,1-benzoxazepine-5,4'-piperidine]-1-yl]ethanol
SMILESCn1ccnc1CN1CCC2(CC1)OCCN(CCO)c1ccccc12
InChIInChI=1S/C20H28N4O2/c1-22-11-8-21-19(22)16-23-9-6-20(7-10-23)17-4-2-3-5-18(17)24(12-14-25)13-15-26-20/h2-5,8,11,25H,6-7,9-10,12-16H2,1H3
InChIKeyBBHVVSSCAZVTKV-UHFFFAOYSA-N
XLogP1.74
TPSA53.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[1'-[(1-methylimidazol-2-yl)methyl]spiro[2,3-dihydro-4,1-benzoxazepine-5,4'-piperidine]-1-yl]ethanol with MolForge

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Related Compounds

N,N-dimethyl-1'-[(1-methylimidazol-2-yl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine]-1-carboxamide
CID 134075955
1'-[2-(1-methylimidazol-2-yl)ethyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]
CID 163310565
4-(4-bromophenyl)-1-[(1-methylimidazol-2-yl)methyl]piperidin-4-ol
CID 23935984
2-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]benzonitrile
CID 23852101
(3S)-8-[(1-methylimidazol-2-yl)methyl]-N-pyridin-2-yl-1-oxa-8-azaspiro[4.5]decan-3-amine
CID 97488035
1-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]-3-morpholin-4-ylpropan-2-ol
CID 154737586
2-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]-1-phenylethanol
CID 56778681
1-methyl-8-[(1-methylimidazol-2-yl)methyl]-4-phenyl-1,8-diazaspiro[4.5]decan-2-one
CID 131654285
(5R)-2-[(1-methylimidazol-2-yl)methyl]-9-(pyridin-2-ylmethyl)-2,9-diazaspiro[4.5]decane
CID 97450006
(3S)-3-(2-methoxyethyl)-8-[(1-methylimidazol-2-yl)methyl]-1-oxa-8-azaspiro[4.5]decane
CID 97394779
8-[(1-methylimidazol-2-yl)methyl]-3-pyrimidin-5-yl-1-oxa-8-azaspiro[4.5]decane
CID 134071181
[(6R)-1'-[(1-methylimidazol-2-yl)methyl]spiro[5,6-dihydroimidazo[2,1-c][1,4]oxazine-8,4'-piperidine]-6-yl]-morpholin-4-ylmethanone
CID 97401296

Frequently Asked Questions

What is the IUPAC name of 2-[1'-[(1-methylimidazol-2-yl)methyl]spiro[2,3-dihydro-4,1-benzoxazepine-5,4'-piperidine]-1-yl]ethanol?
The IUPAC name of 2-[1'-[(1-methylimidazol-2-yl)methyl]spiro[2,3-dihydro-4,1-benzoxazepine-5,4'-piperidine]-1-yl]ethanol (CID 97401464) is 2-[1'-[(1-methylimidazol-2-yl)methyl]spiro[2,3-dihydro-4,1-benzoxazepine-5,4'-piperidine]-1-yl]ethanol.
What is the SMILES notation for 2-[1'-[(1-methylimidazol-2-yl)methyl]spiro[2,3-dihydro-4,1-benzoxazepine-5,4'-piperidine]-1-yl]ethanol?
The canonical SMILES for 2-[1'-[(1-methylimidazol-2-yl)methyl]spiro[2,3-dihydro-4,1-benzoxazepine-5,4'-piperidine]-1-yl]ethanol is Cn1ccnc1CN1CCC2(CC1)OCCN(CCO)c1ccccc12.
What is the InChIKey of 2-[1'-[(1-methylimidazol-2-yl)methyl]spiro[2,3-dihydro-4,1-benzoxazepine-5,4'-piperidine]-1-yl]ethanol?
The InChIKey is BBHVVSSCAZVTKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O2/c1-22-11-8-21-19(22)16-23-9-6-20(7-10-23)17-4-2-3-5-18(17)24(12-14-25)13-15-26-20/h2-5,8,11,25H,6-7,9-10,12-16H2,1H3.
What are the key properties of 2-[1'-[(1-methylimidazol-2-yl)methyl]spiro[2,3-dihydro-4,1-benzoxazepine-5,4'-piperidine]-1-yl]ethanol?
2-[1'-[(1-methylimidazol-2-yl)methyl]spiro[2,3-dihydro-4,1-benzoxazepine-5,4'-piperidine]-1-yl]ethanol has a molecular weight of 356.47 g/mol, XLogP of 1.74, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1'-[(1-methylimidazol-2-yl)methyl]spiro[2,3-dihydro-4,1-benzoxazepine-5,4'-piperidine]-1-yl]ethanol is sourced from PubChem (CID 97401464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).