4-fluoro-1-[(6-methoxy-2-pyridinyl)methyl]-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-3-carboxamide

C21H20FN5O4 — CID 130299163

IUPAC4-fluoro-1-[(6-methoxy-2-pyridinyl)methyl]-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-3-carboxamide
SMILESCOc1cccc(Cn2cc(F)c(C(=O)N[C@H]3COc4ccccc4N(C)C3=O)n2)n1
InChIInChI=1S/C21H20FN5O4/c1-26-16-7-3-4-8-17(16)31-12-15(21(26)29)24-20(28)19-14(22)11-27(25-19)10-13-6-5-9-18(23-13)30-2/h3-9,11,15H,10,12H2,1-2H3,(H,24,28)/t15-/m0/s1
InChIKeyZCXUMURXEIFPRC-HNNXBMFYSA-N
MW425.42 g/mol
LogP1.63
Rot. Bonds5

About 4-fluoro-1-[(6-methoxy-2-pyridinyl)methyl]-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-3-carboxamide

4-fluoro-1-[(6-methoxy-2-pyridinyl)methyl]-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-3-carboxamide (PubChem CID 130299163) has the molecular formula C21H20FN5O4 and a molecular weight of 425.42 g/mol. Its IUPAC name is 4-fluoro-1-[(6-methoxy-2-pyridinyl)methyl]-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name4-fluoro-1-[(6-methoxy-2-pyridinyl)methyl]-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-3-carboxamide
PubChem CID130299163
Molecular FormulaC21H20FN5O4
Molecular Weight425.42 g/mol
Exact Mass425.15
IUPAC Name4-fluoro-1-[(6-methoxy-2-pyridinyl)methyl]-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-3-carboxamide
SMILESCOc1cccc(Cn2cc(F)c(C(=O)N[C@H]3COc4ccccc4N(C)C3=O)n2)n1
InChIInChI=1S/C21H20FN5O4/c1-26-16-7-3-4-8-17(16)31-12-15(21(26)29)24-20(28)19-14(22)11-27(25-19)10-13-6-5-9-18(23-13)30-2/h3-9,11,15H,10,12H2,1-2H3,(H,24,28)/t15-/m0/s1
InChIKeyZCXUMURXEIFPRC-HNNXBMFYSA-N
XLogP1.63
TPSA98.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.42
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-fluoro-1-[(6-methoxy-2-pyridinyl)methyl]-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-1-[(6-methoxy-2-pyridinyl)methyl]-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-3-carboxamide?
The IUPAC name of 4-fluoro-1-[(6-methoxy-2-pyridinyl)methyl]-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-3-carboxamide (CID 130299163) is 4-fluoro-1-[(6-methoxy-2-pyridinyl)methyl]-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-3-carboxamide.
What is the SMILES notation for 4-fluoro-1-[(6-methoxy-2-pyridinyl)methyl]-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-3-carboxamide?
The canonical SMILES for 4-fluoro-1-[(6-methoxy-2-pyridinyl)methyl]-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-3-carboxamide is COc1cccc(Cn2cc(F)c(C(=O)N[C@H]3COc4ccccc4N(C)C3=O)n2)n1.
What is the InChIKey of 4-fluoro-1-[(6-methoxy-2-pyridinyl)methyl]-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-3-carboxamide?
The InChIKey is ZCXUMURXEIFPRC-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H20FN5O4/c1-26-16-7-3-4-8-17(16)31-12-15(21(26)29)24-20(28)19-14(22)11-27(25-19)10-13-6-5-9-18(23-13)30-2/h3-9,11,15H,10,12H2,1-2H3,(H,24,28)/t15-/m0/s1.
What are the key properties of 4-fluoro-1-[(6-methoxy-2-pyridinyl)methyl]-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-3-carboxamide?
4-fluoro-1-[(6-methoxy-2-pyridinyl)methyl]-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-3-carboxamide has a molecular weight of 425.42 g/mol, XLogP of 1.63, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-1-[(6-methoxy-2-pyridinyl)methyl]-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-3-carboxamide is sourced from PubChem (CID 130299163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).