N-[(2,3-difluorophenyl)methyl]-3-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanamide

C21H24F2N2O3 — CID 45222256

IUPACN-[(2,3-difluorophenyl)methyl]-3-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanamide
SMILESCOc1ccc2c(c1)OC(C)CN(CCC(=O)NCc1cccc(F)c1F)C2
InChIInChI=1S/C21H24F2N2O3/c1-14-12-25(13-16-6-7-17(27-2)10-19(16)28-14)9-8-20(26)24-11-15-4-3-5-18(22)21(15)23/h3-7,10,14H,8-9,11-13H2,1-2H3,(H,24,26)
InChIKeyCNCAUNWQZJQEMY-UHFFFAOYSA-N
MW390.43 g/mol
LogP3.26
Rot. Bonds6

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

N-[(2,3-difluorophenyl)methyl]-3-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanamide (PubChem CID 45222256) has the molecular formula C21H24F2N2O3 and a molecular weight of 390.43 g/mol. Its IUPAC name is N-[(2,3-difluorophenyl)methyl]-3-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanamide.

Molecular Properties

Compound NameN-[(2,3-difluorophenyl)methyl]-3-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanamide
PubChem CID45222256
Molecular FormulaC21H24F2N2O3
Molecular Weight390.43 g/mol
Exact Mass390.18
IUPAC NameN-[(2,3-difluorophenyl)methyl]-3-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanamide
SMILESCOc1ccc2c(c1)OC(C)CN(CCC(=O)NCc1cccc(F)c1F)C2
InChIInChI=1S/C21H24F2N2O3/c1-14-12-25(13-16-6-7-17(27-2)10-19(16)28-14)9-8-20(26)24-11-15-4-3-5-18(22)21(15)23/h3-7,10,14H,8-9,11-13H2,1-2H3,(H,24,26)
InChIKeyCNCAUNWQZJQEMY-UHFFFAOYSA-N
XLogP3.26
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.43
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-3-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanamide
CID 118755379
N-benzhydryl-3-[(2R)-8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propanamide
CID 26275683
3-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-(quinolin-6-ylmethyl)propanamide
CID 45193851
3-(7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[(2,5-dimethoxyphenyl)methyl]propanamide
CID 45174317
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
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
5-chloro-2-fluoro-N-[2-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]benzamide
CID 45181589
2-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[[3-(trifluoromethoxy)phenyl]methyl]acetamide
CID 45167429
2-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetic acid
CID 118760279
N-[2-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-4-pyrazol-1-ylbenzamide
CID 45166061
N-[(2R)-2-(4-fluorophenyl)-2-pyrrolidin-1-ylethyl]-2-[(2S)-8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]acetamide
CID 51908359
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-[(2,3-difluorophenyl)methyl]-3-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanamide?
The IUPAC name of N-[(2,3-difluorophenyl)methyl]-3-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanamide (CID 45222256) is N-[(2,3-difluorophenyl)methyl]-3-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanamide.
What is the SMILES notation for N-[(2,3-difluorophenyl)methyl]-3-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanamide?
The canonical SMILES for N-[(2,3-difluorophenyl)methyl]-3-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanamide is COc1ccc2c(c1)OC(C)CN(CCC(=O)NCc1cccc(F)c1F)C2.
What is the InChIKey of N-[(2,3-difluorophenyl)methyl]-3-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanamide?
The InChIKey is CNCAUNWQZJQEMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F2N2O3/c1-14-12-25(13-16-6-7-17(27-2)10-19(16)28-14)9-8-20(26)24-11-15-4-3-5-18(22)21(15)23/h3-7,10,14H,8-9,11-13H2,1-2H3,(H,24,26).
What are the key properties of N-[(2,3-difluorophenyl)methyl]-3-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanamide?
N-[(2,3-difluorophenyl)methyl]-3-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanamide has a molecular weight of 390.43 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,3-difluorophenyl)methyl]-3-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanamide is sourced from PubChem (CID 45222256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).