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

C22H21FN4O3 — CID 130299371

IUPAC1-benzyl-4-fluoro-5-methyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-3-carboxamide
SMILESCc1c(F)c(C(=O)N[C@H]2COc3ccccc3N(C)C2=O)nn1Cc1ccccc1
InChIInChI=1S/C22H21FN4O3/c1-14-19(23)20(25-27(14)12-15-8-4-3-5-9-15)21(28)24-16-13-30-18-11-7-6-10-17(18)26(2)22(16)29/h3-11,16H,12-13H2,1-2H3,(H,24,28)/t16-/m0/s1
InChIKeyARKRMISAACEWST-INIZCTEOSA-N
MW408.43 g/mol
LogP2.53
Rot. Bonds4

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

1-benzyl-4-fluoro-5-methyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-3-carboxamide (PubChem CID 130299371) has the molecular formula C22H21FN4O3 and a molecular weight of 408.43 g/mol. Its IUPAC name is 1-benzyl-4-fluoro-5-methyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-benzyl-4-fluoro-5-methyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-3-carboxamide
PubChem CID130299371
Molecular FormulaC22H21FN4O3
Molecular Weight408.43 g/mol
Exact Mass408.16
IUPAC Name1-benzyl-4-fluoro-5-methyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-3-carboxamide
SMILESCc1c(F)c(C(=O)N[C@H]2COc3ccccc3N(C)C2=O)nn1Cc1ccccc1
InChIInChI=1S/C22H21FN4O3/c1-14-19(23)20(25-27(14)12-15-8-4-3-5-9-15)21(28)24-16-13-30-18-11-7-6-10-17(18)26(2)22(16)29/h3-11,16H,12-13H2,1-2H3,(H,24,28)/t16-/m0/s1
InChIKeyARKRMISAACEWST-INIZCTEOSA-N
XLogP2.53
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.43
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

CID 135308996
CID 135308996
CID 135309104
CID 135309104
Pyrazole scaffold, 1b
CID 25218466
(5R)-5-methyl-N-[(3S)-5-methyl-4-oxo-2,3,4,5-tetrahydro-1,5-benzoxazepin-3-yl]-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide
CID 124178682
5-benzyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-pyrazole-3-carboxamide
CID 118557110
1-benzyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]triazole-4-carboxamide
CID 118557468
(3S)-3-(2-benzyl-3-chloro-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl)-N,5-dimethyl-4-oxo-2,3-dihydro-1,5-benzoxazepine-8-carboxamide
CID 135308861
(3S)-3-(2-benzyl-3-chloro-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one
CID 135309090
1-(4-methoxyphenyl)-N-{1-[2-(morpholin-4-ylmethyl)phenyl]piperidin-4-yl}-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 23648159
Lijtf500025
CID 155289331
5-benzyl-1-methyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-3-carboxamide
CID 137635629
Cfm-1571
CID 9844347

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-fluoro-5-methyl-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-5-methyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-3-carboxamide (CID 130299371) is 1-benzyl-4-fluoro-5-methyl-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-5-methyl-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-5-methyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-3-carboxamide is Cc1c(F)c(C(=O)N[C@H]2COc3ccccc3N(C)C2=O)nn1Cc1ccccc1.
What is the InChIKey of 1-benzyl-4-fluoro-5-methyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-3-carboxamide?
The InChIKey is ARKRMISAACEWST-INIZCTEOSA-N. The full InChI is InChI=1S/C22H21FN4O3/c1-14-19(23)20(25-27(14)12-15-8-4-3-5-9-15)21(28)24-16-13-30-18-11-7-6-10-17(18)26(2)22(16)29/h3-11,16H,12-13H2,1-2H3,(H,24,28)/t16-/m0/s1.
What are the key properties of 1-benzyl-4-fluoro-5-methyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-3-carboxamide?
1-benzyl-4-fluoro-5-methyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-3-carboxamide has a molecular weight of 408.43 g/mol, XLogP of 2.53, 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-5-methyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-3-carboxamide is sourced from PubChem (CID 130299371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).