3-(7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[(2,5-dimethoxyphenyl)methyl]propanamide

C22H27ClN2O4 — CID 45174317

IUPAC3-(7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[(2,5-dimethoxyphenyl)methyl]propanamide
SMILESCOc1ccc(OC)c(CNC(=O)CCN2Cc3cc(Cl)ccc3OC(C)C2)c1
InChIInChI=1S/C22H27ClN2O4/c1-15-13-25(14-17-10-18(23)4-6-21(17)29-15)9-8-22(26)24-12-16-11-19(27-2)5-7-20(16)28-3/h4-7,10-11,15H,8-9,12-14H2,1-3H3,(H,24,26)
InChIKeyBJABVEKQYQRKNY-UHFFFAOYSA-N
MW418.92 g/mol
LogP3.65
Rot. Bonds7

About 3-(7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[(2,5-dimethoxyphenyl)methyl]propanamide

3-(7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[(2,5-dimethoxyphenyl)methyl]propanamide (PubChem CID 45174317) has the molecular formula C22H27ClN2O4 and a molecular weight of 418.92 g/mol. Its IUPAC name is 3-(7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[(2,5-dimethoxyphenyl)methyl]propanamide.

Molecular Properties

Compound Name3-(7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[(2,5-dimethoxyphenyl)methyl]propanamide
PubChem CID45174317
Molecular FormulaC22H27ClN2O4
Molecular Weight418.92 g/mol
Exact Mass418.17
IUPAC Name3-(7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[(2,5-dimethoxyphenyl)methyl]propanamide
SMILESCOc1ccc(OC)c(CNC(=O)CCN2Cc3cc(Cl)ccc3OC(C)C2)c1
InChIInChI=1S/C22H27ClN2O4/c1-15-13-25(14-17-10-18(23)4-6-21(17)29-15)9-8-22(26)24-12-16-11-19(27-2)5-7-20(16)28-3/h4-7,10-11,15H,8-9,12-14H2,1-3H3,(H,24,26)
InChIKeyBJABVEKQYQRKNY-UHFFFAOYSA-N
XLogP3.65
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.92
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2,3-difluorophenyl)methyl]-3-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanamide
CID 45222256
3-[(2S)-7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propanoic acid
CID 51659844
N-(1,3-benzodioxol-5-ylmethyl)-3-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanamide
CID 118755379
3-(7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-(quinolin-6-ylmethyl)propanamide
CID 45166369
7-chloro-4-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine
CID 45227817
N-benzhydryl-3-[(2R)-8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propanamide
CID 26275683
N-(1,3-benzodioxol-5-ylmethyl)-2-(7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetamide
CID 45165593
2-(2,4-dichlorophenyl)-N-[(2,5-dimethoxyphenyl)methyl]acetamide
CID 33100291
3-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-(quinolin-6-ylmethyl)propanamide
CID 45193851
N-(5-chloro-2-methoxyphenyl)-3-(2,6-dimethylmorpholin-4-yl)propanamide
CID 51302513
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-(2,5-dimethoxyphenyl)-3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]propanamide
CID 739992

Frequently Asked Questions

What is the IUPAC name of 3-(7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[(2,5-dimethoxyphenyl)methyl]propanamide?
The IUPAC name of 3-(7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[(2,5-dimethoxyphenyl)methyl]propanamide (CID 45174317) is 3-(7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[(2,5-dimethoxyphenyl)methyl]propanamide.
What is the SMILES notation for 3-(7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[(2,5-dimethoxyphenyl)methyl]propanamide?
The canonical SMILES for 3-(7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[(2,5-dimethoxyphenyl)methyl]propanamide is COc1ccc(OC)c(CNC(=O)CCN2Cc3cc(Cl)ccc3OC(C)C2)c1.
What is the InChIKey of 3-(7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[(2,5-dimethoxyphenyl)methyl]propanamide?
The InChIKey is BJABVEKQYQRKNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN2O4/c1-15-13-25(14-17-10-18(23)4-6-21(17)29-15)9-8-22(26)24-12-16-11-19(27-2)5-7-20(16)28-3/h4-7,10-11,15H,8-9,12-14H2,1-3H3,(H,24,26).
What are the key properties of 3-(7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[(2,5-dimethoxyphenyl)methyl]propanamide?
3-(7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[(2,5-dimethoxyphenyl)methyl]propanamide has a molecular weight of 418.92 g/mol, XLogP of 3.65, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[(2,5-dimethoxyphenyl)methyl]propanamide is sourced from PubChem (CID 45174317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).