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

C19H17FN6O3 — CID 130299071

IUPAC4-fluoro-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1-(pyrimidin-2-ylmethyl)pyrazole-3-carboxamide
SMILESCN1C(=O)[C@@H](NC(=O)c2nn(Cc3ncccn3)cc2F)COc2ccccc21
InChIInChI=1S/C19H17FN6O3/c1-25-14-5-2-3-6-15(14)29-11-13(19(25)28)23-18(27)17-12(20)9-26(24-17)10-16-21-7-4-8-22-16/h2-9,13H,10-11H2,1H3,(H,23,27)/t13-/m0/s1
InChIKeyVMCCHFDTVZAUCV-ZDUSSCGKSA-N
MW396.38 g/mol
LogP1.01
Rot. Bonds4

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

4-fluoro-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1-(pyrimidin-2-ylmethyl)pyrazole-3-carboxamide (PubChem CID 130299071) has the molecular formula C19H17FN6O3 and a molecular weight of 396.38 g/mol. Its IUPAC name is 4-fluoro-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1-(pyrimidin-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-(pyrimidin-2-ylmethyl)pyrazole-3-carboxamide
PubChem CID130299071
Molecular FormulaC19H17FN6O3
Molecular Weight396.38 g/mol
Exact Mass396.13
IUPAC Name4-fluoro-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1-(pyrimidin-2-ylmethyl)pyrazole-3-carboxamide
SMILESCN1C(=O)[C@@H](NC(=O)c2nn(Cc3ncccn3)cc2F)COc2ccccc21
InChIInChI=1S/C19H17FN6O3/c1-25-14-5-2-3-6-15(14)29-11-13(19(25)28)23-18(27)17-12(20)9-26(24-17)10-16-21-7-4-8-22-16/h2-9,13H,10-11H2,1H3,(H,23,27)/t13-/m0/s1
InChIKeyVMCCHFDTVZAUCV-ZDUSSCGKSA-N
XLogP1.01
TPSA102.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.38
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

N-[(3S)-5-Methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-6-(perfluoroethyl)-[1,2,4]triazolo[4,3-b]pyridazine-3-carboxamide
CID 124178744
N-[(3S)-5-Methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-(perfluoroethyl)-2H-pyrazolo[3,4-b]pyridine-3-carboxamide
CID 124178749
N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-propan-2-yl-2H-pyrazolo[3,4-b]pyridine-3-carboxamide
CID 124178942
N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridine-3-carboxamide
CID 124179007
US10988459, Example 81
CID 124184746
N-[2-[4-(2-Methoxyphenyl)-1-piperazinyl]ethyl]-4-pyrimidinecarboxamide
CID 10640987
US10988459, Example 82
CID 124178741
1-[(3-cyanophenyl)methyl]-N-[(2R,3S)-2,5-dimethyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-4-fluoropyrazole-3-carboxamide
CID 130298917
5-(2-fluorophenoxy)-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]pyridazine-3-carboxamide
CID 130298919
4-fluoro-1-[(4-fluorophenyl)methyl]-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]pyrazole-3-carboxamide
CID 130299001
1-benzyl-4-fluoro-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-3-carboxamide
CID 130299021
1-benzyl-5-fluoro-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]pyrazole-3-carboxamide
CID 130299023

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-(pyrimidin-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-(pyrimidin-2-ylmethyl)pyrazole-3-carboxamide (CID 130299071) is 4-fluoro-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1-(pyrimidin-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-(pyrimidin-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-(pyrimidin-2-ylmethyl)pyrazole-3-carboxamide is CN1C(=O)[C@@H](NC(=O)c2nn(Cc3ncccn3)cc2F)COc2ccccc21.
What is the InChIKey of 4-fluoro-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1-(pyrimidin-2-ylmethyl)pyrazole-3-carboxamide?
The InChIKey is VMCCHFDTVZAUCV-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H17FN6O3/c1-25-14-5-2-3-6-15(14)29-11-13(19(25)28)23-18(27)17-12(20)9-26(24-17)10-16-21-7-4-8-22-16/h2-9,13H,10-11H2,1H3,(H,23,27)/t13-/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-(pyrimidin-2-ylmethyl)pyrazole-3-carboxamide?
4-fluoro-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1-(pyrimidin-2-ylmethyl)pyrazole-3-carboxamide has a molecular weight of 396.38 g/mol, XLogP of 1.01, 4 rotatable bonds, 1 hydrogen bond donors, and 7 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-(pyrimidin-2-ylmethyl)pyrazole-3-carboxamide is sourced from PubChem (CID 130299071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).