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

C24H34N4O3 — CID 45165645

IUPAC[7-[[3-(methoxymethyl)piperidin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1-propan-2-ylpyrazol-4-yl)methanone
SMILESCOCC1CCCN(Cc2ccc3c(c2)CN(C(=O)c2cnn(C(C)C)c2)CCO3)C1
InChIInChI=1S/C24H34N4O3/c1-18(2)28-16-22(12-25-28)24(29)27-9-10-31-23-7-6-19(11-21(23)15-27)13-26-8-4-5-20(14-26)17-30-3/h6-7,11-12,16,18,20H,4-5,8-10,13-15,17H2,1-3H3
InChIKeyOQEZYFTZFXROSL-UHFFFAOYSA-N
MW426.56 g/mol
LogP3.36
Rot. Bonds6

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

[7-[[3-(methoxymethyl)piperidin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1-propan-2-ylpyrazol-4-yl)methanone (PubChem CID 45165645) has the molecular formula C24H34N4O3 and a molecular weight of 426.56 g/mol. Its IUPAC name is [7-[[3-(methoxymethyl)piperidin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1-propan-2-ylpyrazol-4-yl)methanone.

Molecular Properties

Compound Name[7-[[3-(methoxymethyl)piperidin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1-propan-2-ylpyrazol-4-yl)methanone
PubChem CID45165645
Molecular FormulaC24H34N4O3
Molecular Weight426.56 g/mol
Exact Mass426.26
IUPAC Name[7-[[3-(methoxymethyl)piperidin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1-propan-2-ylpyrazol-4-yl)methanone
SMILESCOCC1CCCN(Cc2ccc3c(c2)CN(C(=O)c2cnn(C(C)C)c2)CCO3)C1
InChIInChI=1S/C24H34N4O3/c1-18(2)28-16-22(12-25-28)24(29)27-9-10-31-23-7-6-19(11-21(23)15-27)13-26-8-4-5-20(14-26)17-30-3/h6-7,11-12,16,18,20H,4-5,8-10,13-15,17H2,1-3H3
InChIKeyOQEZYFTZFXROSL-UHFFFAOYSA-N
XLogP3.36
TPSA59.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.56
LogP ≤ 53.36
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]-(1-propan-2-ylpyrazol-4-yl)methanone?
The IUPAC name of [7-[[3-(methoxymethyl)piperidin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1-propan-2-ylpyrazol-4-yl)methanone (CID 45165645) is [7-[[3-(methoxymethyl)piperidin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1-propan-2-ylpyrazol-4-yl)methanone.
What is the SMILES notation for [7-[[3-(methoxymethyl)piperidin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1-propan-2-ylpyrazol-4-yl)methanone?
The canonical SMILES for [7-[[3-(methoxymethyl)piperidin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1-propan-2-ylpyrazol-4-yl)methanone is COCC1CCCN(Cc2ccc3c(c2)CN(C(=O)c2cnn(C(C)C)c2)CCO3)C1.
What is the InChIKey of [7-[[3-(methoxymethyl)piperidin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1-propan-2-ylpyrazol-4-yl)methanone?
The InChIKey is OQEZYFTZFXROSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N4O3/c1-18(2)28-16-22(12-25-28)24(29)27-9-10-31-23-7-6-19(11-21(23)15-27)13-26-8-4-5-20(14-26)17-30-3/h6-7,11-12,16,18,20H,4-5,8-10,13-15,17H2,1-3H3.
What are the key properties of [7-[[3-(methoxymethyl)piperidin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1-propan-2-ylpyrazol-4-yl)methanone?
[7-[[3-(methoxymethyl)piperidin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1-propan-2-ylpyrazol-4-yl)methanone has a molecular weight of 426.56 g/mol, XLogP of 3.36, 6 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]-(1-propan-2-ylpyrazol-4-yl)methanone is sourced from PubChem (CID 45165645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).