3-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-(quinolin-6-ylmethyl)propanamide

C24H27N3O3 — CID 45193851

IUPAC3-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-(quinolin-6-ylmethyl)propanamide
SMILESCOc1ccc2c(c1)OC(C)CN(CCC(=O)NCc1ccc3ncccc3c1)C2
InChIInChI=1S/C24H27N3O3/c1-17-15-27(16-20-6-7-21(29-2)13-23(20)30-17)11-9-24(28)26-14-18-5-8-22-19(12-18)4-3-10-25-22/h3-8,10,12-13,17H,9,11,14-16H2,1-2H3,(H,26,28)
InChIKeyHCRFABHRYRUYDS-UHFFFAOYSA-N
MW405.50 g/mol
LogP3.53
Rot. Bonds6

About 3-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-(quinolin-6-ylmethyl)propanamide

3-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-(quinolin-6-ylmethyl)propanamide (PubChem CID 45193851) has the molecular formula C24H27N3O3 and a molecular weight of 405.50 g/mol. Its IUPAC name is 3-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-(quinolin-6-ylmethyl)propanamide.

Molecular Properties

Compound Name3-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-(quinolin-6-ylmethyl)propanamide
PubChem CID45193851
Molecular FormulaC24H27N3O3
Molecular Weight405.50 g/mol
Exact Mass405.21
IUPAC Name3-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-(quinolin-6-ylmethyl)propanamide
SMILESCOc1ccc2c(c1)OC(C)CN(CCC(=O)NCc1ccc3ncccc3c1)C2
InChIInChI=1S/C24H27N3O3/c1-17-15-27(16-20-6-7-21(29-2)13-23(20)30-17)11-9-24(28)26-14-18-5-8-22-19(12-18)4-3-10-25-22/h3-8,10,12-13,17H,9,11,14-16H2,1-2H3,(H,26,28)
InChIKeyHCRFABHRYRUYDS-UHFFFAOYSA-N
XLogP3.53
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-(quinolin-6-ylmethyl)propanamide
CID 45166369
N-(1,3-benzodioxol-5-ylmethyl)-3-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanamide
CID 118755379
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
2-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[[3-(trifluoromethoxy)phenyl]methyl]acetamide
CID 45167429
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
N-[2-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-4-pyrazol-1-ylbenzamide
CID 45166061
2-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetic acid
CID 118760279
3-(7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[(2,5-dimethoxyphenyl)methyl]propanamide
CID 45174317
3-[(2S)-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-(1,3-thiazol-2-ylmethyl)propanamide
CID 125160643
4-[(4-methoxyphenyl)methyl]-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylic acid
CID 122437943

Frequently Asked Questions

What is the IUPAC name of 3-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-(quinolin-6-ylmethyl)propanamide?
The IUPAC name of 3-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-(quinolin-6-ylmethyl)propanamide (CID 45193851) is 3-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-(quinolin-6-ylmethyl)propanamide.
What is the SMILES notation for 3-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-(quinolin-6-ylmethyl)propanamide?
The canonical SMILES for 3-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-(quinolin-6-ylmethyl)propanamide is COc1ccc2c(c1)OC(C)CN(CCC(=O)NCc1ccc3ncccc3c1)C2.
What is the InChIKey of 3-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-(quinolin-6-ylmethyl)propanamide?
The InChIKey is HCRFABHRYRUYDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O3/c1-17-15-27(16-20-6-7-21(29-2)13-23(20)30-17)11-9-24(28)26-14-18-5-8-22-19(12-18)4-3-10-25-22/h3-8,10,12-13,17H,9,11,14-16H2,1-2H3,(H,26,28).
What are the key properties of 3-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-(quinolin-6-ylmethyl)propanamide?
3-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-(quinolin-6-ylmethyl)propanamide has a molecular weight of 405.50 g/mol, XLogP of 3.53, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-(quinolin-6-ylmethyl)propanamide is sourced from PubChem (CID 45193851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).