N-(1,3-benzodioxol-5-ylmethyl)-2-(7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetamide

C20H21ClN2O4 — CID 45165593

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-(7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetamide
SMILESCC1CN(CC(=O)NCc2ccc3c(c2)OCO3)Cc2cc(Cl)ccc2O1
InChIInChI=1S/C20H21ClN2O4/c1-13-9-23(10-15-7-16(21)3-5-17(15)27-13)11-20(24)22-8-14-2-4-18-19(6-14)26-12-25-18/h2-7,13H,8-12H2,1H3,(H,22,24)
InChIKeySIOUCCGPXJLUGT-UHFFFAOYSA-N
MW388.85 g/mol
LogP2.97
Rot. Bonds4

About N-(1,3-benzodioxol-5-ylmethyl)-2-(7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetamide

N-(1,3-benzodioxol-5-ylmethyl)-2-(7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetamide (PubChem CID 45165593) has the molecular formula C20H21ClN2O4 and a molecular weight of 388.85 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-(7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-(7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetamide
PubChem CID45165593
Molecular FormulaC20H21ClN2O4
Molecular Weight388.85 g/mol
Exact Mass388.12
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-(7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetamide
SMILESCC1CN(CC(=O)NCc2ccc3c(c2)OCO3)Cc2cc(Cl)ccc2O1
InChIInChI=1S/C20H21ClN2O4/c1-13-9-23(10-15-7-16(21)3-5-17(15)27-13)11-20(24)22-8-14-2-4-18-19(6-14)26-12-25-18/h2-7,13H,8-12H2,1H3,(H,22,24)
InChIKeySIOUCCGPXJLUGT-UHFFFAOYSA-N
XLogP2.97
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.85
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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-(1,3-benzodioxol-5-ylmethyl)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]acetamide
CID 8899813
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
N-(1,3-benzodioxol-5-ylmethyl)-2-(2,5-dichlorophenyl)sulfanylacetamide
CID 2085866
N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(2-chlorophenyl)piperazin-1-yl]acetamide
CID 9326599
3-[(2S)-7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propanoic acid
CID 51659844
N-[(1-benzylpyrazol-4-yl)methyl]-2-[(2S)-2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]acetamide
CID 26317007
3-[(2S)-7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[(1,5-dimethylpyrazol-3-yl)methyl]propanamide
CID 42235988
3-(7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[(2,5-dimethoxyphenyl)methyl]propanamide
CID 45174317
N-(1,3-benzodioxol-5-ylmethyl)-2-(7-chloro-4-oxoquinolin-1-yl)acetamide
CID 100739164
N-(1,3-benzodioxol-5-ylmethyl)-2-(5-chloro-3-phenylindazol-1-yl)acetamide
CID 20877316

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetamide (CID 45165593) is N-(1,3-benzodioxol-5-ylmethyl)-2-(7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-(7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-(7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetamide is CC1CN(CC(=O)NCc2ccc3c(c2)OCO3)Cc2cc(Cl)ccc2O1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-(7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetamide?
The InChIKey is SIOUCCGPXJLUGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O4/c1-13-9-23(10-15-7-16(21)3-5-17(15)27-13)11-20(24)22-8-14-2-4-18-19(6-14)26-12-25-18/h2-7,13H,8-12H2,1H3,(H,22,24).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-(7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-(7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetamide has a molecular weight of 388.85 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-(7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetamide is sourced from PubChem (CID 45165593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).