5-methyl-N-(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-1-(1-phenylethyl)pyrazole-3-carboxamide

C23H24N4O3 — CID 118557391

IUPAC5-methyl-N-(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-1-(1-phenylethyl)pyrazole-3-carboxamide
SMILESCc1cc(C(=O)NC2COc3ccccc3N(C)C2=O)nn1C(C)c1ccccc1
InChIInChI=1S/C23H24N4O3/c1-15-13-18(25-27(15)16(2)17-9-5-4-6-10-17)22(28)24-19-14-30-21-12-8-7-11-20(21)26(3)23(19)29/h4-13,16,19H,14H2,1-3H3,(H,24,28)
InChIKeyXCVLNLSEWUUFAL-UHFFFAOYSA-N
MW404.47 g/mol
LogP2.95
Rot. Bonds4

About 5-methyl-N-(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-1-(1-phenylethyl)pyrazole-3-carboxamide

5-methyl-N-(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-1-(1-phenylethyl)pyrazole-3-carboxamide (PubChem CID 118557391) has the molecular formula C23H24N4O3 and a molecular weight of 404.47 g/mol. Its IUPAC name is 5-methyl-N-(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-1-(1-phenylethyl)pyrazole-3-carboxamide.

Molecular Properties

Compound Name5-methyl-N-(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-1-(1-phenylethyl)pyrazole-3-carboxamide
PubChem CID118557391
Molecular FormulaC23H24N4O3
Molecular Weight404.47 g/mol
Exact Mass404.18
IUPAC Name5-methyl-N-(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-1-(1-phenylethyl)pyrazole-3-carboxamide
SMILESCc1cc(C(=O)NC2COc3ccccc3N(C)C2=O)nn1C(C)c1ccccc1
InChIInChI=1S/C23H24N4O3/c1-15-13-18(25-27(15)16(2)17-9-5-4-6-10-17)22(28)24-19-14-30-21-12-8-7-11-20(21)26(3)23(19)29/h4-13,16,19H,14H2,1-3H3,(H,24,28)
InChIKeyXCVLNLSEWUUFAL-UHFFFAOYSA-N
XLogP2.95
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-N-(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-1-(1-phenylethyl)pyrazole-3-carboxamide?
The IUPAC name of 5-methyl-N-(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-1-(1-phenylethyl)pyrazole-3-carboxamide (CID 118557391) is 5-methyl-N-(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-1-(1-phenylethyl)pyrazole-3-carboxamide.
What is the SMILES notation for 5-methyl-N-(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-1-(1-phenylethyl)pyrazole-3-carboxamide?
The canonical SMILES for 5-methyl-N-(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-1-(1-phenylethyl)pyrazole-3-carboxamide is Cc1cc(C(=O)NC2COc3ccccc3N(C)C2=O)nn1C(C)c1ccccc1.
What is the InChIKey of 5-methyl-N-(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-1-(1-phenylethyl)pyrazole-3-carboxamide?
The InChIKey is XCVLNLSEWUUFAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O3/c1-15-13-18(25-27(15)16(2)17-9-5-4-6-10-17)22(28)24-19-14-30-21-12-8-7-11-20(21)26(3)23(19)29/h4-13,16,19H,14H2,1-3H3,(H,24,28).
What are the key properties of 5-methyl-N-(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-1-(1-phenylethyl)pyrazole-3-carboxamide?
5-methyl-N-(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-1-(1-phenylethyl)pyrazole-3-carboxamide has a molecular weight of 404.47 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N-(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-1-(1-phenylethyl)pyrazole-3-carboxamide is sourced from PubChem (CID 118557391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).