3-(4-acetyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-methylpropanamide

C22H30N4O3 — CID 91921096

IUPAC3-(4-acetyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-methylpropanamide
SMILESCCn1cc(CN(C)C(=O)CCc2ccc3c(c2)CN(C(C)=O)CCO3)c(C)n1
InChIInChI=1S/C22H30N4O3/c1-5-26-15-20(16(2)23-26)13-24(4)22(28)9-7-18-6-8-21-19(12-18)14-25(17(3)27)10-11-29-21/h6,8,12,15H,5,7,9-11,13-14H2,1-4H3
InChIKeyWHICCEWZCCXPCR-UHFFFAOYSA-N
MW398.51 g/mol
LogP2.54
Rot. Bonds6

About 3-(4-acetyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-methylpropanamide

3-(4-acetyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-methylpropanamide (PubChem CID 91921096) has the molecular formula C22H30N4O3 and a molecular weight of 398.51 g/mol. Its IUPAC name is 3-(4-acetyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-methylpropanamide.

Molecular Properties

Compound Name3-(4-acetyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-methylpropanamide
PubChem CID91921096
Molecular FormulaC22H30N4O3
Molecular Weight398.51 g/mol
Exact Mass398.23
IUPAC Name3-(4-acetyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-methylpropanamide
SMILESCCn1cc(CN(C)C(=O)CCc2ccc3c(c2)CN(C(C)=O)CCO3)c(C)n1
InChIInChI=1S/C22H30N4O3/c1-5-26-15-20(16(2)23-26)13-24(4)22(28)9-7-18-6-8-21-19(12-18)14-25(17(3)27)10-11-29-21/h6,8,12,15H,5,7,9-11,13-14H2,1-4H3
InChIKeyWHICCEWZCCXPCR-UHFFFAOYSA-N
XLogP2.54
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-acetyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-methylpropanamide?
The IUPAC name of 3-(4-acetyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-methylpropanamide (CID 91921096) is 3-(4-acetyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-methylpropanamide.
What is the SMILES notation for 3-(4-acetyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-methylpropanamide?
The canonical SMILES for 3-(4-acetyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-methylpropanamide is CCn1cc(CN(C)C(=O)CCc2ccc3c(c2)CN(C(C)=O)CCO3)c(C)n1.
What is the InChIKey of 3-(4-acetyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-methylpropanamide?
The InChIKey is WHICCEWZCCXPCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O3/c1-5-26-15-20(16(2)23-26)13-24(4)22(28)9-7-18-6-8-21-19(12-18)14-25(17(3)27)10-11-29-21/h6,8,12,15H,5,7,9-11,13-14H2,1-4H3.
What are the key properties of 3-(4-acetyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-methylpropanamide?
3-(4-acetyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-methylpropanamide has a molecular weight of 398.51 g/mol, XLogP of 2.54, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-acetyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-methylpropanamide is sourced from PubChem (CID 91921096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).