N-[2-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-4-pyrazol-1-ylbenzamide

C23H26N4O3 — CID 45166061

IUPACN-[2-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-4-pyrazol-1-ylbenzamide
SMILESCOc1ccc2c(c1)OC(C)CN(CCNC(=O)c1ccc(-n3cccn3)cc1)C2
InChIInChI=1S/C23H26N4O3/c1-17-15-26(16-19-6-9-21(29-2)14-22(19)30-17)13-11-24-23(28)18-4-7-20(8-5-18)27-12-3-10-25-27/h3-10,12,14,17H,11,13,15-16H2,1-2H3,(H,24,28)
InChIKeyGHNFJNRDEUYAJT-UHFFFAOYSA-N
MW406.49 g/mol
LogP2.89
Rot. Bonds6

About N-[2-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-4-pyrazol-1-ylbenzamide

N-[2-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-4-pyrazol-1-ylbenzamide (PubChem CID 45166061) has the molecular formula C23H26N4O3 and a molecular weight of 406.49 g/mol. Its IUPAC name is N-[2-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-4-pyrazol-1-ylbenzamide.

Molecular Properties

Compound NameN-[2-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-4-pyrazol-1-ylbenzamide
PubChem CID45166061
Molecular FormulaC23H26N4O3
Molecular Weight406.49 g/mol
Exact Mass406.20
IUPAC NameN-[2-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-4-pyrazol-1-ylbenzamide
SMILESCOc1ccc2c(c1)OC(C)CN(CCNC(=O)c1ccc(-n3cccn3)cc1)C2
InChIInChI=1S/C23H26N4O3/c1-17-15-26(16-19-6-9-21(29-2)14-22(19)30-17)13-11-24-23(28)18-4-7-20(8-5-18)27-12-3-10-25-27/h3-10,12,14,17H,11,13,15-16H2,1-2H3,(H,24,28)
InChIKeyGHNFJNRDEUYAJT-UHFFFAOYSA-N
XLogP2.89
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 ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-chloro-2-fluoro-N-[2-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]benzamide
CID 45181589
2-methyl-N-[2-(2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]pyrazole-3-carboxamide
CID 45192520
N-[(2,3-difluorophenyl)methyl]-3-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanamide
CID 45222256
N-benzhydryl-3-[(2R)-8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propanamide
CID 26275683
N-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethyl]-3-pyrazol-1-ylbenzamide
CID 97214308
2-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetic acid
CID 118760279
N-[3-(4-fluorophenyl)-3-(furan-2-yl)propyl]-3-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanamide
CID 45210724
N-[(3S)-3-(4-fluorophenyl)-3-(furan-2-yl)propyl]-3-[(2S)-8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propanamide
CID 51903118
3-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-(quinolin-6-ylmethyl)propanamide
CID 45193851
N-[2-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-4-methylbenzamide
CID 45182471
N-(1,3-benzodioxol-5-ylmethyl)-3-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanamide
CID 118755379
1-(azocan-1-yl)-2-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone
CID 45232186

Frequently Asked Questions

What is the IUPAC name of N-[2-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-4-pyrazol-1-ylbenzamide?
The IUPAC name of N-[2-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-4-pyrazol-1-ylbenzamide (CID 45166061) is N-[2-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-4-pyrazol-1-ylbenzamide.
What is the SMILES notation for N-[2-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-4-pyrazol-1-ylbenzamide?
The canonical SMILES for N-[2-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-4-pyrazol-1-ylbenzamide is COc1ccc2c(c1)OC(C)CN(CCNC(=O)c1ccc(-n3cccn3)cc1)C2.
What is the InChIKey of N-[2-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-4-pyrazol-1-ylbenzamide?
The InChIKey is GHNFJNRDEUYAJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O3/c1-17-15-26(16-19-6-9-21(29-2)14-22(19)30-17)13-11-24-23(28)18-4-7-20(8-5-18)27-12-3-10-25-27/h3-10,12,14,17H,11,13,15-16H2,1-2H3,(H,24,28).
What are the key properties of N-[2-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-4-pyrazol-1-ylbenzamide?
N-[2-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-4-pyrazol-1-ylbenzamide has a molecular weight of 406.49 g/mol, XLogP of 2.89, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-4-pyrazol-1-ylbenzamide is sourced from PubChem (CID 45166061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).