[4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methanol

C17H22N4O2 — CID 56902169

IUPAC[4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methanol
SMILESOCc1ccc2c(c1)CN(Cc1cc3n(n1)CCNC3)CCO2
InChIInChI=1S/C17H22N4O2/c22-12-13-1-2-17-14(7-13)10-20(5-6-23-17)11-15-8-16-9-18-3-4-21(16)19-15/h1-2,7-8,18,22H,3-6,9-12H2
InChIKeyQQULPURTOFGBPF-UHFFFAOYSA-N
MW314.39 g/mol
LogP0.87
Rot. Bonds3

About [4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methanol

[4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methanol (PubChem CID 56902169) has the molecular formula C17H22N4O2 and a molecular weight of 314.39 g/mol. Its IUPAC name is [4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methanol.

Molecular Properties

Compound Name[4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methanol
PubChem CID56902169
Molecular FormulaC17H22N4O2
Molecular Weight314.39 g/mol
Exact Mass314.17
IUPAC Name[4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methanol
SMILESOCc1ccc2c(c1)CN(Cc1cc3n(n1)CCNC3)CCO2
InChIInChI=1S/C17H22N4O2/c22-12-13-1-2-17-14(7-13)10-20(5-6-23-17)11-15-8-16-9-18-3-4-21(16)19-15/h1-2,7-8,18,22H,3-6,9-12H2
InChIKeyQQULPURTOFGBPF-UHFFFAOYSA-N
XLogP0.87
TPSA62.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]benzoic acid
CID 77097937
2-[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-piperidin-4-ylethanol
CID 155916018
2-[[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine
CID 56888635
2-[[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-3,5-dimethyl-1H-pyridin-4-one
CID 91830103
2-benzyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine
CID 118048244
[4-[[5-[(2R)-oxan-2-yl]thiophen-2-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methanol
CID 99930138
2-[1-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)piperidin-4-yl]-3,4-dihydro-1H-isoquinoline;dihydrochloride
CID 154892862
(2R)-2-(pyrrolidin-1-ylmethyl)-4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)-1,4-oxazepane
CID 95728509
2-ethyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine
CID 83694497
2-[4-[[4-[[5-(hydroxymethyl)furan-2-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperazin-1-yl]ethanol
CID 118757614
2-[[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine
CID 56906009
[4-[(2,4-dimethyl-5,6-dihydrofuro[2,3-d]pyrimidin-6-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methanol
CID 91836749

Frequently Asked Questions

What is the IUPAC name of [4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methanol?
The IUPAC name of [4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methanol (CID 56902169) is [4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methanol.
What is the SMILES notation for [4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methanol?
The canonical SMILES for [4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methanol is OCc1ccc2c(c1)CN(Cc1cc3n(n1)CCNC3)CCO2.
What is the InChIKey of [4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methanol?
The InChIKey is QQULPURTOFGBPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2/c22-12-13-1-2-17-14(7-13)10-20(5-6-23-17)11-15-8-16-9-18-3-4-21(16)19-15/h1-2,7-8,18,22H,3-6,9-12H2.
What are the key properties of [4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methanol?
[4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methanol has a molecular weight of 314.39 g/mol, XLogP of 0.87, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methanol is sourced from PubChem (CID 56902169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).