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

C20H18FN5O3 — CID 130299369

IUPAC4-fluoro-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1-(pyridin-2-ylmethyl)pyrazole-3-carboxamide
SMILESCN1C(=O)[C@@H](NC(=O)c2nn(Cc3ccccn3)cc2F)COc2ccccc21
InChIInChI=1S/C20H18FN5O3/c1-25-16-7-2-3-8-17(16)29-12-15(20(25)28)23-19(27)18-14(21)11-26(24-18)10-13-6-4-5-9-22-13/h2-9,11,15H,10,12H2,1H3,(H,23,27)/t15-/m0/s1
InChIKeyGLRMEMTWEQACJX-HNNXBMFYSA-N
MW395.39 g/mol
LogP1.62
Rot. Bonds4

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

4-fluoro-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1-(pyridin-2-ylmethyl)pyrazole-3-carboxamide (PubChem CID 130299369) has the molecular formula C20H18FN5O3 and a molecular weight of 395.39 g/mol. Its IUPAC name is 4-fluoro-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1-(pyridin-2-ylmethyl)pyrazole-3-carboxamide.

Molecular Properties

Compound Name4-fluoro-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1-(pyridin-2-ylmethyl)pyrazole-3-carboxamide
PubChem CID130299369
Molecular FormulaC20H18FN5O3
Molecular Weight395.39 g/mol
Exact Mass395.14
IUPAC Name4-fluoro-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1-(pyridin-2-ylmethyl)pyrazole-3-carboxamide
SMILESCN1C(=O)[C@@H](NC(=O)c2nn(Cc3ccccn3)cc2F)COc2ccccc21
InChIInChI=1S/C20H18FN5O3/c1-25-16-7-2-3-8-17(16)29-12-15(20(25)28)23-19(27)18-14(21)11-26(24-18)10-13-6-4-5-9-22-13/h2-9,11,15H,10,12H2,1H3,(H,23,27)/t15-/m0/s1
InChIKeyGLRMEMTWEQACJX-HNNXBMFYSA-N
XLogP1.62
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.39
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1-(pyridin-2-ylmethyl)pyrazole-3-carboxamide?
The IUPAC name of 4-fluoro-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1-(pyridin-2-ylmethyl)pyrazole-3-carboxamide (CID 130299369) is 4-fluoro-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1-(pyridin-2-ylmethyl)pyrazole-3-carboxamide.
What is the SMILES notation for 4-fluoro-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1-(pyridin-2-ylmethyl)pyrazole-3-carboxamide?
The canonical SMILES for 4-fluoro-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1-(pyridin-2-ylmethyl)pyrazole-3-carboxamide is CN1C(=O)[C@@H](NC(=O)c2nn(Cc3ccccn3)cc2F)COc2ccccc21.
What is the InChIKey of 4-fluoro-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1-(pyridin-2-ylmethyl)pyrazole-3-carboxamide?
The InChIKey is GLRMEMTWEQACJX-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H18FN5O3/c1-25-16-7-2-3-8-17(16)29-12-15(20(25)28)23-19(27)18-14(21)11-26(24-18)10-13-6-4-5-9-22-13/h2-9,11,15H,10,12H2,1H3,(H,23,27)/t15-/m0/s1.
What are the key properties of 4-fluoro-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1-(pyridin-2-ylmethyl)pyrazole-3-carboxamide?
4-fluoro-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1-(pyridin-2-ylmethyl)pyrazole-3-carboxamide has a molecular weight of 395.39 g/mol, XLogP of 1.62, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1-(pyridin-2-ylmethyl)pyrazole-3-carboxamide is sourced from PubChem (CID 130299369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).