N-[[1-(2-methoxyphenyl)pyrazol-4-yl]methyl]-2-[(2R)-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]acetamide

C23H26N4O3 — CID 42360133

IUPACN-[[1-(2-methoxyphenyl)pyrazol-4-yl]methyl]-2-[(2R)-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]acetamide
SMILESCOc1ccccc1-n1cc(CNC(=O)CN2Cc3ccccc3O[C@H](C)C2)cn1
InChIInChI=1S/C23H26N4O3/c1-17-13-26(15-19-7-3-5-9-21(19)30-17)16-23(28)24-11-18-12-25-27(14-18)20-8-4-6-10-22(20)29-2/h3-10,12,14,17H,11,13,15-16H2,1-2H3,(H,24,28)/t17-/m1/s1
InChIKeyMRMJNDDPKYGCPB-QGZVFWFLSA-N
MW406.49 g/mol
LogP2.78
Rot. Bonds6

About N-[[1-(2-methoxyphenyl)pyrazol-4-yl]methyl]-2-[(2R)-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]acetamide

N-[[1-(2-methoxyphenyl)pyrazol-4-yl]methyl]-2-[(2R)-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]acetamide (PubChem CID 42360133) has the molecular formula C23H26N4O3 and a molecular weight of 406.49 g/mol. Its IUPAC name is N-[[1-(2-methoxyphenyl)pyrazol-4-yl]methyl]-2-[(2R)-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]acetamide.

Molecular Properties

Compound NameN-[[1-(2-methoxyphenyl)pyrazol-4-yl]methyl]-2-[(2R)-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]acetamide
PubChem CID42360133
Molecular FormulaC23H26N4O3
Molecular Weight406.49 g/mol
Exact Mass406.20
IUPAC NameN-[[1-(2-methoxyphenyl)pyrazol-4-yl]methyl]-2-[(2R)-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]acetamide
SMILESCOc1ccccc1-n1cc(CNC(=O)CN2Cc3ccccc3O[C@H](C)C2)cn1
InChIInChI=1S/C23H26N4O3/c1-17-13-26(15-19-7-3-5-9-21(19)30-17)16-23(28)24-11-18-12-25-27(14-18)20-8-4-6-10-22(20)29-2/h3-10,12,14,17H,11,13,15-16H2,1-2H3,(H,24,28)/t17-/m1/s1
InChIKeyMRMJNDDPKYGCPB-QGZVFWFLSA-N
XLogP2.78
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(1-benzylpyrazol-4-yl)methyl]-2-[(2S)-2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]acetamide
CID 26317007
2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-N-[(1-phenylpyrazol-4-yl)methyl]acetamide
CID 32720733
N-[[1-(2-methoxyphenyl)pyrazol-4-yl]methyl]-2-[methyl(piperidin-4-yl)amino]acetamide
CID 118792786
methyl N-[1-[[1-(2-methoxyphenyl)pyrazol-4-yl]methylamino]-1-oxopropan-2-yl]carbamate
CID 90649934
1-cyclohexyl-3-[[1-(2-methoxyphenyl)pyrazol-4-yl]methyl]urea
CID 131915991
(2R)-2-hydroxy-N-[[1-(2-methoxyphenyl)pyrazol-4-yl]methyl]-4-methylsulfanylbutanamide
CID 99971690
2-hydroxy-N-[[1-(2-methoxyphenyl)pyrazol-4-yl]methyl]-4-methylsulfanylbutanamide
CID 86284011
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
2-[(2R)-2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide
CID 42405882
(9aR)-N-[[1-(2-methoxyphenyl)pyrazol-4-yl]methyl]-9-oxo-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxamide
CID 126438626
N-[2-(1H-indol-3-yl)ethyl]-2-[(2R)-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]acetamide
CID 42397929
2-[2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-(2-propan-2-yloxyethyl)acetamide
CID 45248784

Frequently Asked Questions

What is the IUPAC name of N-[[1-(2-methoxyphenyl)pyrazol-4-yl]methyl]-2-[(2R)-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]acetamide?
The IUPAC name of N-[[1-(2-methoxyphenyl)pyrazol-4-yl]methyl]-2-[(2R)-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]acetamide (CID 42360133) is N-[[1-(2-methoxyphenyl)pyrazol-4-yl]methyl]-2-[(2R)-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]acetamide.
What is the SMILES notation for N-[[1-(2-methoxyphenyl)pyrazol-4-yl]methyl]-2-[(2R)-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]acetamide?
The canonical SMILES for N-[[1-(2-methoxyphenyl)pyrazol-4-yl]methyl]-2-[(2R)-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]acetamide is COc1ccccc1-n1cc(CNC(=O)CN2Cc3ccccc3O[C@H](C)C2)cn1.
What is the InChIKey of N-[[1-(2-methoxyphenyl)pyrazol-4-yl]methyl]-2-[(2R)-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]acetamide?
The InChIKey is MRMJNDDPKYGCPB-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H26N4O3/c1-17-13-26(15-19-7-3-5-9-21(19)30-17)16-23(28)24-11-18-12-25-27(14-18)20-8-4-6-10-22(20)29-2/h3-10,12,14,17H,11,13,15-16H2,1-2H3,(H,24,28)/t17-/m1/s1.
What are the key properties of N-[[1-(2-methoxyphenyl)pyrazol-4-yl]methyl]-2-[(2R)-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]acetamide?
N-[[1-(2-methoxyphenyl)pyrazol-4-yl]methyl]-2-[(2R)-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]acetamide has a molecular weight of 406.49 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2-methoxyphenyl)pyrazol-4-yl]methyl]-2-[(2R)-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]acetamide is sourced from PubChem (CID 42360133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).