N-[2-(2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-3-(pyrazol-1-ylmethyl)benzamide

C24H28N4O2 — CID 45167348

IUPACN-[2-(2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-3-(pyrazol-1-ylmethyl)benzamide
SMILESCc1ccc2c(c1)CN(CCNC(=O)c1cccc(Cn3cccn3)c1)CC(C)O2
InChIInChI=1S/C24H28N4O2/c1-18-7-8-23-22(13-18)17-27(15-19(2)30-23)12-10-25-24(29)21-6-3-5-20(14-21)16-28-11-4-9-26-28/h3-9,11,13-14,19H,10,12,15-17H2,1-2H3,(H,25,29)
InChIKeyFTOJIPYWVGPVRB-UHFFFAOYSA-N
MW404.51 g/mol
LogP3.25
Rot. Bonds6

About N-[2-(2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-3-(pyrazol-1-ylmethyl)benzamide

N-[2-(2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-3-(pyrazol-1-ylmethyl)benzamide (PubChem CID 45167348) has the molecular formula C24H28N4O2 and a molecular weight of 404.51 g/mol. Its IUPAC name is N-[2-(2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-3-(pyrazol-1-ylmethyl)benzamide.

Molecular Properties

Compound NameN-[2-(2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-3-(pyrazol-1-ylmethyl)benzamide
PubChem CID45167348
Molecular FormulaC24H28N4O2
Molecular Weight404.51 g/mol
Exact Mass404.22
IUPAC NameN-[2-(2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-3-(pyrazol-1-ylmethyl)benzamide
SMILESCc1ccc2c(c1)CN(CCNC(=O)c1cccc(Cn3cccn3)c1)CC(C)O2
InChIInChI=1S/C24H28N4O2/c1-18-7-8-23-22(13-18)17-27(15-19(2)30-23)12-10-25-24(29)21-6-3-5-20(14-21)16-28-11-4-9-26-28/h3-9,11,13-14,19H,10,12,15-17H2,1-2H3,(H,25,29)
InChIKeyFTOJIPYWVGPVRB-UHFFFAOYSA-N
XLogP3.25
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 ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-ethyl-3-(1-methyltriazol-4-yl)-4-[(1S)-1-phenylethoxy]benzamide
CID 155818569
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CID 11655664
N-{3-(2-Methyl-2H-pyrazol-3-yl)-4-[2-(3-oxo-piperazin-1-yl)-ethoxy]-phenyl}-3-trifluoromethyl-benzamide
CID 46833077
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CID 46833371
5-(1-Methylpyrazol-4-yl)-2-[1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]oxybenzamide
CID 132041675
(3S)-7-N-methyl-5-N-[2-(1-methylpyrazol-4-yl)ethyl]-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide
CID 155119708
(3S)-7-N-methyl-5-N-(1-methylpyrazol-4-yl)-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide
CID 155119729
4-{[1-(2-phenylethyl)piperidin-4-yl]oxy}-N-[2-(1H-pyrazol-1-yl)ethyl]benzamide
CID 16191083
7-(3-amino-1-(4-methoxyphenyl)-1H-pyrazol-4-yl)-3,4-dihydrobenzo[f][1,4]oxazepin-5(2H)-one
CID 46231532
4-(benzyloxy)-N-ethyl-3-(1-methyl-1H-1,2,3-triazol-4-yl)benzamide
CID 164614619
N-ethyl-4-[(2-methoxyphenyl)methoxy]-3-(1-methyltriazol-4-yl)benzamide
CID 164616391
(1-benzylpyrazol-4-yl)-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone
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Frequently Asked Questions

What is the IUPAC name of N-[2-(2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-3-(pyrazol-1-ylmethyl)benzamide?
The IUPAC name of N-[2-(2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-3-(pyrazol-1-ylmethyl)benzamide (CID 45167348) is N-[2-(2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-3-(pyrazol-1-ylmethyl)benzamide.
What is the SMILES notation for N-[2-(2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-3-(pyrazol-1-ylmethyl)benzamide?
The canonical SMILES for N-[2-(2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-3-(pyrazol-1-ylmethyl)benzamide is Cc1ccc2c(c1)CN(CCNC(=O)c1cccc(Cn3cccn3)c1)CC(C)O2.
What is the InChIKey of N-[2-(2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-3-(pyrazol-1-ylmethyl)benzamide?
The InChIKey is FTOJIPYWVGPVRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O2/c1-18-7-8-23-22(13-18)17-27(15-19(2)30-23)12-10-25-24(29)21-6-3-5-20(14-21)16-28-11-4-9-26-28/h3-9,11,13-14,19H,10,12,15-17H2,1-2H3,(H,25,29).
What are the key properties of N-[2-(2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-3-(pyrazol-1-ylmethyl)benzamide?
N-[2-(2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-3-(pyrazol-1-ylmethyl)benzamide has a molecular weight of 404.51 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-3-(pyrazol-1-ylmethyl)benzamide is sourced from PubChem (CID 45167348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).