[7-[[3-(methoxymethyl)piperidin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-methylpyrazol-3-yl)methanone

C22H30N4O3 — CID 45165649

IUPAC[7-[[3-(methoxymethyl)piperidin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-methylpyrazol-3-yl)methanone
SMILESCOCC1CCCN(Cc2ccc3c(c2)CN(C(=O)c2ccnn2C)CCO3)C1
InChIInChI=1S/C22H30N4O3/c1-24-20(7-8-23-24)22(27)26-10-11-29-21-6-5-17(12-19(21)15-26)13-25-9-3-4-18(14-25)16-28-2/h5-8,12,18H,3-4,9-11,13-16H2,1-2H3
InChIKeyGRFPVGSQAJIRKE-UHFFFAOYSA-N
MW398.51 g/mol
LogP2.31
Rot. Bonds5

About [7-[[3-(methoxymethyl)piperidin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-methylpyrazol-3-yl)methanone

[7-[[3-(methoxymethyl)piperidin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-methylpyrazol-3-yl)methanone (PubChem CID 45165649) has the molecular formula C22H30N4O3 and a molecular weight of 398.51 g/mol. Its IUPAC name is [7-[[3-(methoxymethyl)piperidin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-methylpyrazol-3-yl)methanone.

Molecular Properties

Compound Name[7-[[3-(methoxymethyl)piperidin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-methylpyrazol-3-yl)methanone
PubChem CID45165649
Molecular FormulaC22H30N4O3
Molecular Weight398.51 g/mol
Exact Mass398.23
IUPAC Name[7-[[3-(methoxymethyl)piperidin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-methylpyrazol-3-yl)methanone
SMILESCOCC1CCCN(Cc2ccc3c(c2)CN(C(=O)c2ccnn2C)CCO3)C1
InChIInChI=1S/C22H30N4O3/c1-24-20(7-8-23-24)22(27)26-10-11-29-21-6-5-17(12-19(21)15-26)13-25-9-3-4-18(14-25)16-28-2/h5-8,12,18H,3-4,9-11,13-16H2,1-2H3
InChIKeyGRFPVGSQAJIRKE-UHFFFAOYSA-N
XLogP2.31
TPSA59.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [7-[[3-(methoxymethyl)piperidin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-methylpyrazol-3-yl)methanone?
The IUPAC name of [7-[[3-(methoxymethyl)piperidin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-methylpyrazol-3-yl)methanone (CID 45165649) is [7-[[3-(methoxymethyl)piperidin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-methylpyrazol-3-yl)methanone.
What is the SMILES notation for [7-[[3-(methoxymethyl)piperidin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-methylpyrazol-3-yl)methanone?
The canonical SMILES for [7-[[3-(methoxymethyl)piperidin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-methylpyrazol-3-yl)methanone is COCC1CCCN(Cc2ccc3c(c2)CN(C(=O)c2ccnn2C)CCO3)C1.
What is the InChIKey of [7-[[3-(methoxymethyl)piperidin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-methylpyrazol-3-yl)methanone?
The InChIKey is GRFPVGSQAJIRKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O3/c1-24-20(7-8-23-24)22(27)26-10-11-29-21-6-5-17(12-19(21)15-26)13-25-9-3-4-18(14-25)16-28-2/h5-8,12,18H,3-4,9-11,13-16H2,1-2H3.
What are the key properties of [7-[[3-(methoxymethyl)piperidin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-methylpyrazol-3-yl)methanone?
[7-[[3-(methoxymethyl)piperidin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-methylpyrazol-3-yl)methanone has a molecular weight of 398.51 g/mol, XLogP of 2.31, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[[3-(methoxymethyl)piperidin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-methylpyrazol-3-yl)methanone is sourced from PubChem (CID 45165649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).