N-[(1-benzylpyrazol-4-yl)methyl]-2-[(2S)-2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]acetamide

C24H28N4O2 — CID 26317007

IUPACN-[(1-benzylpyrazol-4-yl)methyl]-2-[(2S)-2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]acetamide
SMILESCc1ccc2c(c1)CN(CC(=O)NCc1cnn(Cc3ccccc3)c1)C[C@H](C)O2
InChIInChI=1S/C24H28N4O2/c1-18-8-9-23-22(10-18)16-27(13-19(2)30-23)17-24(29)25-11-21-12-26-28(15-21)14-20-6-4-3-5-7-20/h3-10,12,15,19H,11,13-14,16-17H2,1-2H3,(H,25,29)/t19-/m0/s1
InChIKeyICIADFNHUOSASX-IBGZPJMESA-N
MW404.51 g/mol
LogP3.14
Rot. Bonds6

About N-[(1-benzylpyrazol-4-yl)methyl]-2-[(2S)-2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]acetamide

N-[(1-benzylpyrazol-4-yl)methyl]-2-[(2S)-2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]acetamide (PubChem CID 26317007) has the molecular formula C24H28N4O2 and a molecular weight of 404.51 g/mol. Its IUPAC name is N-[(1-benzylpyrazol-4-yl)methyl]-2-[(2S)-2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]acetamide.

Molecular Properties

Compound NameN-[(1-benzylpyrazol-4-yl)methyl]-2-[(2S)-2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]acetamide
PubChem CID26317007
Molecular FormulaC24H28N4O2
Molecular Weight404.51 g/mol
Exact Mass404.22
IUPAC NameN-[(1-benzylpyrazol-4-yl)methyl]-2-[(2S)-2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]acetamide
SMILESCc1ccc2c(c1)CN(CC(=O)NCc1cnn(Cc3ccccc3)c1)C[C@H](C)O2
InChIInChI=1S/C24H28N4O2/c1-18-8-9-23-22(10-18)16-27(13-19(2)30-23)17-24(29)25-11-21-12-26-28(15-21)14-20-6-4-3-5-7-20/h3-10,12,15,19H,11,13-14,16-17H2,1-2H3,(H,25,29)/t19-/m0/s1
InChIKeyICIADFNHUOSASX-IBGZPJMESA-N
XLogP3.14
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1-benzylpyrazol-4-yl)methyl]-2-(4-methylphenyl)acetamide
CID 86990135
N-[[1-(2-methoxyphenyl)pyrazol-4-yl]methyl]-2-[(2R)-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]acetamide
CID 42360133
N-(1,3-benzodioxol-5-ylmethyl)-2-(7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetamide
CID 45165593
3-[[(2S)-2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]phenol
CID 42321377
2-(7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[(1-methyl-2,3-dihydroindol-5-yl)methyl]acetamide
CID 126462789
N-[2-(2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-2-(1H-indol-3-yl)acetamide
CID 45165586
2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-N-[(1-phenylpyrazol-4-yl)methyl]acetamide
CID 32720733
N-[(1-benzylpyrazol-4-yl)methyl]-2-hydroxy-4-methylbenzamide
CID 86991697
N-[(1-benzylpyrazol-4-yl)methyl]-2-(4,5-dimethylimidazol-1-yl)acetamide
CID 90652784
2-(2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethanone
CID 45244558
2-(2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]acetamide
CID 126463862
N-[3-(benzotriazol-1-yl)propyl]-3-(2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanamide
CID 126467289

Frequently Asked Questions

What is the IUPAC name of N-[(1-benzylpyrazol-4-yl)methyl]-2-[(2S)-2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]acetamide?
The IUPAC name of N-[(1-benzylpyrazol-4-yl)methyl]-2-[(2S)-2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]acetamide (CID 26317007) is N-[(1-benzylpyrazol-4-yl)methyl]-2-[(2S)-2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]acetamide.
What is the SMILES notation for N-[(1-benzylpyrazol-4-yl)methyl]-2-[(2S)-2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]acetamide?
The canonical SMILES for N-[(1-benzylpyrazol-4-yl)methyl]-2-[(2S)-2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]acetamide is Cc1ccc2c(c1)CN(CC(=O)NCc1cnn(Cc3ccccc3)c1)C[C@H](C)O2.
What is the InChIKey of N-[(1-benzylpyrazol-4-yl)methyl]-2-[(2S)-2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]acetamide?
The InChIKey is ICIADFNHUOSASX-IBGZPJMESA-N. The full InChI is InChI=1S/C24H28N4O2/c1-18-8-9-23-22(10-18)16-27(13-19(2)30-23)17-24(29)25-11-21-12-26-28(15-21)14-20-6-4-3-5-7-20/h3-10,12,15,19H,11,13-14,16-17H2,1-2H3,(H,25,29)/t19-/m0/s1.
What are the key properties of N-[(1-benzylpyrazol-4-yl)methyl]-2-[(2S)-2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]acetamide?
N-[(1-benzylpyrazol-4-yl)methyl]-2-[(2S)-2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]acetamide has a molecular weight of 404.51 g/mol, XLogP of 3.14, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-benzylpyrazol-4-yl)methyl]-2-[(2S)-2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]acetamide is sourced from PubChem (CID 26317007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).