3-(4-acetyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)-N-[1-(3-methylpyrazol-1-yl)propan-2-yl]propanamide

C21H28N4O3 — CID 91910061

IUPAC3-(4-acetyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)-N-[1-(3-methylpyrazol-1-yl)propan-2-yl]propanamide
SMILESCC(=O)N1CCOc2ccc(CCC(=O)NC(C)Cn3ccc(C)n3)cc2C1
InChIInChI=1S/C21H28N4O3/c1-15-8-9-25(23-15)13-16(2)22-21(27)7-5-18-4-6-20-19(12-18)14-24(17(3)26)10-11-28-20/h4,6,8-9,12,16H,5,7,10-11,13-14H2,1-3H3,(H,22,27)
InChIKeyPHLHSJZWVIXVJR-UHFFFAOYSA-N
MW384.48 g/mol
LogP2.07
Rot. Bonds6

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

3-(4-acetyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)-N-[1-(3-methylpyrazol-1-yl)propan-2-yl]propanamide (PubChem CID 91910061) has the molecular formula C21H28N4O3 and a molecular weight of 384.48 g/mol. Its IUPAC name is 3-(4-acetyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)-N-[1-(3-methylpyrazol-1-yl)propan-2-yl]propanamide.

Molecular Properties

Compound Name3-(4-acetyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)-N-[1-(3-methylpyrazol-1-yl)propan-2-yl]propanamide
PubChem CID91910061
Molecular FormulaC21H28N4O3
Molecular Weight384.48 g/mol
Exact Mass384.22
IUPAC Name3-(4-acetyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)-N-[1-(3-methylpyrazol-1-yl)propan-2-yl]propanamide
SMILESCC(=O)N1CCOc2ccc(CCC(=O)NC(C)Cn3ccc(C)n3)cc2C1
InChIInChI=1S/C21H28N4O3/c1-15-8-9-25(23-15)13-16(2)22-21(27)7-5-18-4-6-20-19(12-18)14-24(17(3)26)10-11-28-20/h4,6,8-9,12,16H,5,7,10-11,13-14H2,1-3H3,(H,22,27)
InChIKeyPHLHSJZWVIXVJR-UHFFFAOYSA-N
XLogP2.07
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 52.07
H-Bond Donors ≤ 51
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-(3-methylpyrazol-1-yl)propan-2-yl]propanamide?
The IUPAC name of 3-(4-acetyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)-N-[1-(3-methylpyrazol-1-yl)propan-2-yl]propanamide (CID 91910061) is 3-(4-acetyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)-N-[1-(3-methylpyrazol-1-yl)propan-2-yl]propanamide.
What is the SMILES notation for 3-(4-acetyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)-N-[1-(3-methylpyrazol-1-yl)propan-2-yl]propanamide?
The canonical SMILES for 3-(4-acetyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)-N-[1-(3-methylpyrazol-1-yl)propan-2-yl]propanamide is CC(=O)N1CCOc2ccc(CCC(=O)NC(C)Cn3ccc(C)n3)cc2C1.
What is the InChIKey of 3-(4-acetyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)-N-[1-(3-methylpyrazol-1-yl)propan-2-yl]propanamide?
The InChIKey is PHLHSJZWVIXVJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O3/c1-15-8-9-25(23-15)13-16(2)22-21(27)7-5-18-4-6-20-19(12-18)14-24(17(3)26)10-11-28-20/h4,6,8-9,12,16H,5,7,10-11,13-14H2,1-3H3,(H,22,27).
What are the key properties of 3-(4-acetyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)-N-[1-(3-methylpyrazol-1-yl)propan-2-yl]propanamide?
3-(4-acetyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)-N-[1-(3-methylpyrazol-1-yl)propan-2-yl]propanamide has a molecular weight of 384.48 g/mol, XLogP of 2.07, 6 rotatable bonds, 1 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-(3-methylpyrazol-1-yl)propan-2-yl]propanamide is sourced from PubChem (CID 91910061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).