4-(1H-benzimidazol-2-ylmethyl)-2-(pyrazol-1-ylmethyl)-1,4-oxazepane

C17H21N5O — CID 77083956

IUPAC4-(1H-benzimidazol-2-ylmethyl)-2-(pyrazol-1-ylmethyl)-1,4-oxazepane
SMILESc1ccc2[nH]c(CN3CCCOC(Cn4cccn4)C3)nc2c1
InChIInChI=1S/C17H21N5O/c1-2-6-16-15(5-1)19-17(20-16)13-21-8-4-10-23-14(11-21)12-22-9-3-7-18-22/h1-3,5-7,9,14H,4,8,10-13H2,(H,19,20)
InChIKeyBGEFEQIGLZENGR-UHFFFAOYSA-N
MW311.39 g/mol
LogP2.05
Rot. Bonds4

About 4-(1H-benzimidazol-2-ylmethyl)-2-(pyrazol-1-ylmethyl)-1,4-oxazepane

4-(1H-benzimidazol-2-ylmethyl)-2-(pyrazol-1-ylmethyl)-1,4-oxazepane (PubChem CID 77083956) has the molecular formula C17H21N5O and a molecular weight of 311.39 g/mol. Its IUPAC name is 4-(1H-benzimidazol-2-ylmethyl)-2-(pyrazol-1-ylmethyl)-1,4-oxazepane.

Molecular Properties

Compound Name4-(1H-benzimidazol-2-ylmethyl)-2-(pyrazol-1-ylmethyl)-1,4-oxazepane
PubChem CID77083956
Molecular FormulaC17H21N5O
Molecular Weight311.39 g/mol
Exact Mass311.17
IUPAC Name4-(1H-benzimidazol-2-ylmethyl)-2-(pyrazol-1-ylmethyl)-1,4-oxazepane
SMILESc1ccc2[nH]c(CN3CCCOC(Cn4cccn4)C3)nc2c1
InChIInChI=1S/C17H21N5O/c1-2-6-16-15(5-1)19-17(20-16)13-21-8-4-10-23-14(11-21)12-22-9-3-7-18-22/h1-3,5-7,9,14H,4,8,10-13H2,(H,19,20)
InChIKeyBGEFEQIGLZENGR-UHFFFAOYSA-N
XLogP2.05
TPSA58.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.39
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-(pyrazol-1-ylmethyl)-4-[(2-pyridin-2-ylpyrimidin-5-yl)methyl]-1,4-oxazepane
CID 99946385
2-[[(2R)-2-(pyrazol-1-ylmethyl)morpholin-4-yl]methyl]-1,3-benzoxazole
CID 95279147
(2R)-4-[(2,3-difluorophenyl)methyl]-2-(pyrazol-1-ylmethyl)-1,4-oxazepane
CID 99933659
4-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]-2-(pyrazol-1-ylmethyl)-1,4-oxazepane
CID 77090133
2-[[1-(1H-benzimidazol-2-ylmethyl)piperidin-3-yl]methyl]-1H-benzimidazole
CID 46981222
2-(piperidin-1-ylmethyl)-1H-benzimidazole;dihydrochloride
CID 3063303
2-[(2R)-2-(pyrazol-1-ylmethyl)morpholin-4-yl]-1,3-benzoxazole
CID 95277594
2-[(4-ethyl-1,4-diazepan-1-yl)methyl]-1H-benzimidazole
CID 142265346
(6R)-1-(1H-benzimidazol-2-ylmethyl)-4-(furan-3-ylmethyl)-1,4-diazepan-6-ol
CID 99994580
1-[1-(1H-benzimidazol-2-ylmethyl)piperidin-3-yl]-N-methylmethanamine
CID 61204225
(2S)-4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-2-(pyrazol-1-ylmethyl)morpholine
CID 95277519
N-[[1-(1H-benzimidazol-2-ylmethyl)piperidin-3-yl]methyl]propan-2-amine
CID 63241392

Frequently Asked Questions

What is the IUPAC name of 4-(1H-benzimidazol-2-ylmethyl)-2-(pyrazol-1-ylmethyl)-1,4-oxazepane?
The IUPAC name of 4-(1H-benzimidazol-2-ylmethyl)-2-(pyrazol-1-ylmethyl)-1,4-oxazepane (CID 77083956) is 4-(1H-benzimidazol-2-ylmethyl)-2-(pyrazol-1-ylmethyl)-1,4-oxazepane.
What is the SMILES notation for 4-(1H-benzimidazol-2-ylmethyl)-2-(pyrazol-1-ylmethyl)-1,4-oxazepane?
The canonical SMILES for 4-(1H-benzimidazol-2-ylmethyl)-2-(pyrazol-1-ylmethyl)-1,4-oxazepane is c1ccc2[nH]c(CN3CCCOC(Cn4cccn4)C3)nc2c1.
What is the InChIKey of 4-(1H-benzimidazol-2-ylmethyl)-2-(pyrazol-1-ylmethyl)-1,4-oxazepane?
The InChIKey is BGEFEQIGLZENGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O/c1-2-6-16-15(5-1)19-17(20-16)13-21-8-4-10-23-14(11-21)12-22-9-3-7-18-22/h1-3,5-7,9,14H,4,8,10-13H2,(H,19,20).
What are the key properties of 4-(1H-benzimidazol-2-ylmethyl)-2-(pyrazol-1-ylmethyl)-1,4-oxazepane?
4-(1H-benzimidazol-2-ylmethyl)-2-(pyrazol-1-ylmethyl)-1,4-oxazepane has a molecular weight of 311.39 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-benzimidazol-2-ylmethyl)-2-(pyrazol-1-ylmethyl)-1,4-oxazepane is sourced from PubChem (CID 77083956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).