1-benzyl-4-fluoro-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-3-carboxamide

C21H19FN4O3 — CID 130299021

IUPAC1-benzyl-4-fluoro-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-3-carboxamide
SMILESCN1C(=O)[C@@H](NC(=O)c2nn(Cc3ccccc3)cc2F)COc2ccccc21
InChIInChI=1S/C21H19FN4O3/c1-25-17-9-5-6-10-18(17)29-13-16(21(25)28)23-20(27)19-15(22)12-26(24-19)11-14-7-3-2-4-8-14/h2-10,12,16H,11,13H2,1H3,(H,23,27)/t16-/m0/s1
InChIKeyDLKPHDIZANRLCN-INIZCTEOSA-N
MW394.41 g/mol
LogP2.22
Rot. Bonds4

About 1-benzyl-4-fluoro-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-3-carboxamide

1-benzyl-4-fluoro-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-3-carboxamide (PubChem CID 130299021) has the molecular formula C21H19FN4O3 and a molecular weight of 394.41 g/mol. Its IUPAC name is 1-benzyl-4-fluoro-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-benzyl-4-fluoro-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-3-carboxamide
PubChem CID130299021
Molecular FormulaC21H19FN4O3
Molecular Weight394.41 g/mol
Exact Mass394.14
IUPAC Name1-benzyl-4-fluoro-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-3-carboxamide
SMILESCN1C(=O)[C@@H](NC(=O)c2nn(Cc3ccccc3)cc2F)COc2ccccc21
InChIInChI=1S/C21H19FN4O3/c1-25-17-9-5-6-10-18(17)29-13-16(21(25)28)23-20(27)19-15(22)12-26(24-19)11-14-7-3-2-4-8-14/h2-10,12,16H,11,13H2,1H3,(H,23,27)/t16-/m0/s1
InChIKeyDLKPHDIZANRLCN-INIZCTEOSA-N
XLogP2.22
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.41
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-fluoro-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-3-carboxamide?
The IUPAC name of 1-benzyl-4-fluoro-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-3-carboxamide (CID 130299021) is 1-benzyl-4-fluoro-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-3-carboxamide.
What is the SMILES notation for 1-benzyl-4-fluoro-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-3-carboxamide?
The canonical SMILES for 1-benzyl-4-fluoro-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-3-carboxamide is CN1C(=O)[C@@H](NC(=O)c2nn(Cc3ccccc3)cc2F)COc2ccccc21.
What is the InChIKey of 1-benzyl-4-fluoro-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-3-carboxamide?
The InChIKey is DLKPHDIZANRLCN-INIZCTEOSA-N. The full InChI is InChI=1S/C21H19FN4O3/c1-25-17-9-5-6-10-18(17)29-13-16(21(25)28)23-20(27)19-15(22)12-26(24-19)11-14-7-3-2-4-8-14/h2-10,12,16H,11,13H2,1H3,(H,23,27)/t16-/m0/s1.
What are the key properties of 1-benzyl-4-fluoro-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-3-carboxamide?
1-benzyl-4-fluoro-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-3-carboxamide has a molecular weight of 394.41 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-fluoro-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-3-carboxamide is sourced from PubChem (CID 130299021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).