5-benzyl-N-[(3S)-5-methyl-4-oxo-7-(1H-pyrazol-5-yl)-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2-oxazole-3-carboxamide

C24H21N5O4 — CID 118557491

IUPAC5-benzyl-N-[(3S)-5-methyl-4-oxo-7-(1H-pyrazol-5-yl)-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2-oxazole-3-carboxamide
SMILESCN1C(=O)[C@@H](NC(=O)c2cc(Cc3ccccc3)on2)COc2ccc(-c3ccn[nH]3)cc21
InChIInChI=1S/C24H21N5O4/c1-29-21-12-16(18-9-10-25-27-18)7-8-22(21)32-14-20(24(29)31)26-23(30)19-13-17(33-28-19)11-15-5-3-2-4-6-15/h2-10,12-13,20H,11,14H2,1H3,(H,25,27)(H,26,30)/t20-/m0/s1
InChIKeyQPQWAUBXMFKFMA-FQEVSTJZSA-N
MW443.46 g/mol
LogP2.81
Rot. Bonds5

About 5-benzyl-N-[(3S)-5-methyl-4-oxo-7-(1H-pyrazol-5-yl)-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2-oxazole-3-carboxamide

5-benzyl-N-[(3S)-5-methyl-4-oxo-7-(1H-pyrazol-5-yl)-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2-oxazole-3-carboxamide (PubChem CID 118557491) has the molecular formula C24H21N5O4 and a molecular weight of 443.46 g/mol. Its IUPAC name is 5-benzyl-N-[(3S)-5-methyl-4-oxo-7-(1H-pyrazol-5-yl)-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound Name5-benzyl-N-[(3S)-5-methyl-4-oxo-7-(1H-pyrazol-5-yl)-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2-oxazole-3-carboxamide
PubChem CID118557491
Molecular FormulaC24H21N5O4
Molecular Weight443.46 g/mol
Exact Mass443.16
IUPAC Name5-benzyl-N-[(3S)-5-methyl-4-oxo-7-(1H-pyrazol-5-yl)-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2-oxazole-3-carboxamide
SMILESCN1C(=O)[C@@H](NC(=O)c2cc(Cc3ccccc3)on2)COc2ccc(-c3ccn[nH]3)cc21
InChIInChI=1S/C24H21N5O4/c1-29-21-12-16(18-9-10-25-27-18)7-8-22(21)32-14-20(24(29)31)26-23(30)19-13-17(33-28-19)11-15-5-3-2-4-6-15/h2-10,12-13,20H,11,14H2,1H3,(H,25,27)(H,26,30)/t20-/m0/s1
InChIKeyQPQWAUBXMFKFMA-FQEVSTJZSA-N
XLogP2.81
TPSA113.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.46
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-benzyl-N-[(3S)-5-methyl-4-oxo-7-(1H-pyrazol-5-yl)-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2-oxazole-3-carboxamide with MolForge

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Related Compounds

Gsk481
CID 90351311
(S)-N-(7-acetamido-5-methyl-4-oxo-2,3,4,5-tetrahydrobenzo[b][1,4]oxazepin-3-yl)-5-benzylisoxazole-3-carboxamide
CID 90345286
5-benzyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-pyrazole-3-carboxamide
CID 118557110
5-benzyl-N-[(3S)-5-methyl-4-oxo-7-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2-oxazole-3-carboxamide
CID 118557507
US10988459, Example 20
CID 124178628
5-benzyl-N-[(3S)-5-ethyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2-oxazole-3-carboxamide
CID 130299401
5-benzyl-N-[(3R)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2-oxazole-3-carboxamide
CID 164619599
4-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-6-(2-methylpyrazol-3-yl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide
CID 134810465
(R)-N-(3-(3,5-dimethylisoxazol-4-yl)-4-(piperidin-2-ylmethoxy)phenyl)-1,4-dimethyl-1H-pyrazole-5-carboxamide
CID 163277197
N-[3-(3,5-dimethylisoxazol-4-yl)-4-[[(2R)-2-piperidyl]methoxy]phenyl]-2-methyl-pyridinerazole-3-carboxamide
CID 172497993
N-[[3-(4-butoxy-3-fluorophenyl)-1-phenylpyrazol-4-yl]methyl]-5-(4-methylphenyl)-1,2-oxazole-3-carboxamide
CID 129605406
N-[[3-(4-butoxy-3-fluorophenyl)-1-phenylpyrazol-4-yl]methyl]-5-phenyl-1,2-oxazole-3-carboxamide
CID 129605587

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-N-[(3S)-5-methyl-4-oxo-7-(1H-pyrazol-5-yl)-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2-oxazole-3-carboxamide?
The IUPAC name of 5-benzyl-N-[(3S)-5-methyl-4-oxo-7-(1H-pyrazol-5-yl)-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2-oxazole-3-carboxamide (CID 118557491) is 5-benzyl-N-[(3S)-5-methyl-4-oxo-7-(1H-pyrazol-5-yl)-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2-oxazole-3-carboxamide.
What is the SMILES notation for 5-benzyl-N-[(3S)-5-methyl-4-oxo-7-(1H-pyrazol-5-yl)-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2-oxazole-3-carboxamide?
The canonical SMILES for 5-benzyl-N-[(3S)-5-methyl-4-oxo-7-(1H-pyrazol-5-yl)-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2-oxazole-3-carboxamide is CN1C(=O)[C@@H](NC(=O)c2cc(Cc3ccccc3)on2)COc2ccc(-c3ccn[nH]3)cc21.
What is the InChIKey of 5-benzyl-N-[(3S)-5-methyl-4-oxo-7-(1H-pyrazol-5-yl)-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2-oxazole-3-carboxamide?
The InChIKey is QPQWAUBXMFKFMA-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H21N5O4/c1-29-21-12-16(18-9-10-25-27-18)7-8-22(21)32-14-20(24(29)31)26-23(30)19-13-17(33-28-19)11-15-5-3-2-4-6-15/h2-10,12-13,20H,11,14H2,1H3,(H,25,27)(H,26,30)/t20-/m0/s1.
What are the key properties of 5-benzyl-N-[(3S)-5-methyl-4-oxo-7-(1H-pyrazol-5-yl)-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2-oxazole-3-carboxamide?
5-benzyl-N-[(3S)-5-methyl-4-oxo-7-(1H-pyrazol-5-yl)-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2-oxazole-3-carboxamide has a molecular weight of 443.46 g/mol, XLogP of 2.81, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-N-[(3S)-5-methyl-4-oxo-7-(1H-pyrazol-5-yl)-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 118557491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).