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

C21H19FN4O3 — CID 130299227

IUPAC1-benzyl-4-fluoro-5-methyl-N-[(3S)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]pyrazole-3-carboxamide
SMILESCc1c(F)c(C(=O)N[C@H]2COc3ccccc3NC2=O)nn1Cc1ccccc1
InChIInChI=1S/C21H19FN4O3/c1-13-18(22)19(25-26(13)11-14-7-3-2-4-8-14)21(28)24-16-12-29-17-10-6-5-9-15(17)23-20(16)27/h2-10,16H,11-12H2,1H3,(H,23,27)(H,24,28)/t16-/m0/s1
InChIKeyYXRXPLSFBWWKNU-INIZCTEOSA-N
MW394.41 g/mol
LogP2.51
Rot. Bonds4

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

1-benzyl-4-fluoro-5-methyl-N-[(3S)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]pyrazole-3-carboxamide (PubChem CID 130299227) has the molecular formula C21H19FN4O3 and a molecular weight of 394.41 g/mol. Its IUPAC name is 1-benzyl-4-fluoro-5-methyl-N-[(3S)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-benzyl-4-fluoro-5-methyl-N-[(3S)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]pyrazole-3-carboxamide
PubChem CID130299227
Molecular FormulaC21H19FN4O3
Molecular Weight394.41 g/mol
Exact Mass394.14
IUPAC Name1-benzyl-4-fluoro-5-methyl-N-[(3S)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]pyrazole-3-carboxamide
SMILESCc1c(F)c(C(=O)N[C@H]2COc3ccccc3NC2=O)nn1Cc1ccccc1
InChIInChI=1S/C21H19FN4O3/c1-13-18(22)19(25-26(13)11-14-7-3-2-4-8-14)21(28)24-16-12-29-17-10-6-5-9-15(17)23-20(16)27/h2-10,16H,11-12H2,1H3,(H,23,27)(H,24,28)/t16-/m0/s1
InChIKeyYXRXPLSFBWWKNU-INIZCTEOSA-N
XLogP2.51
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.41
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-benzyl-4-fluoro-5-methyl-N-[(3S)-4-oxo-3,5-dihydro-2H-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
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
N-[1-[3-(4-fluorophenoxy)propyl]piperidin-4-yl]-1-propan-2-ylindazole-3-carboxamide
CID 9867783

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-fluoro-5-methyl-N-[(3S)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]pyrazole-3-carboxamide?
The IUPAC name of 1-benzyl-4-fluoro-5-methyl-N-[(3S)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]pyrazole-3-carboxamide (CID 130299227) is 1-benzyl-4-fluoro-5-methyl-N-[(3S)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]pyrazole-3-carboxamide.
What is the SMILES notation for 1-benzyl-4-fluoro-5-methyl-N-[(3S)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]pyrazole-3-carboxamide?
The canonical SMILES for 1-benzyl-4-fluoro-5-methyl-N-[(3S)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]pyrazole-3-carboxamide is Cc1c(F)c(C(=O)N[C@H]2COc3ccccc3NC2=O)nn1Cc1ccccc1.
What is the InChIKey of 1-benzyl-4-fluoro-5-methyl-N-[(3S)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]pyrazole-3-carboxamide?
The InChIKey is YXRXPLSFBWWKNU-INIZCTEOSA-N. The full InChI is InChI=1S/C21H19FN4O3/c1-13-18(22)19(25-26(13)11-14-7-3-2-4-8-14)21(28)24-16-12-29-17-10-6-5-9-15(17)23-20(16)27/h2-10,16H,11-12H2,1H3,(H,23,27)(H,24,28)/t16-/m0/s1.
What are the key properties of 1-benzyl-4-fluoro-5-methyl-N-[(3S)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]pyrazole-3-carboxamide?
1-benzyl-4-fluoro-5-methyl-N-[(3S)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]pyrazole-3-carboxamide has a molecular weight of 394.41 g/mol, XLogP of 2.51, 4 rotatable bonds, 2 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)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]pyrazole-3-carboxamide is sourced from PubChem (CID 130299227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).