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

C19H27ClN2O3 — CID 45172559

IUPAC2-(7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-methyl-N-(oxan-2-ylmethyl)acetamide
SMILESCC1CN(CC(=O)N(C)CC2CCCCO2)Cc2cc(Cl)ccc2O1
InChIInChI=1S/C19H27ClN2O3/c1-14-10-22(11-15-9-16(20)6-7-18(15)25-14)13-19(23)21(2)12-17-5-3-4-8-24-17/h6-7,9,14,17H,3-5,8,10-13H2,1-2H3
InChIKeyXNAFXSRDXFJBMA-UHFFFAOYSA-N
MW366.89 g/mol
LogP2.95
Rot. Bonds4

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

2-(7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-methyl-N-(oxan-2-ylmethyl)acetamide (PubChem CID 45172559) has the molecular formula C19H27ClN2O3 and a molecular weight of 366.89 g/mol. Its IUPAC name is 2-(7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-methyl-N-(oxan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-(7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-methyl-N-(oxan-2-ylmethyl)acetamide
PubChem CID45172559
Molecular FormulaC19H27ClN2O3
Molecular Weight366.89 g/mol
Exact Mass366.17
IUPAC Name2-(7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-methyl-N-(oxan-2-ylmethyl)acetamide
SMILESCC1CN(CC(=O)N(C)CC2CCCCO2)Cc2cc(Cl)ccc2O1
InChIInChI=1S/C19H27ClN2O3/c1-14-10-22(11-15-9-16(20)6-7-18(15)25-14)13-19(23)21(2)12-17-5-3-4-8-24-17/h6-7,9,14,17H,3-5,8,10-13H2,1-2H3
InChIKeyXNAFXSRDXFJBMA-UHFFFAOYSA-N
XLogP2.95
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.89
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-methyl-N-(oxan-2-ylmethyl)acetamide?
The IUPAC name of 2-(7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-methyl-N-(oxan-2-ylmethyl)acetamide (CID 45172559) is 2-(7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-methyl-N-(oxan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-(7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-methyl-N-(oxan-2-ylmethyl)acetamide?
The canonical SMILES for 2-(7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-methyl-N-(oxan-2-ylmethyl)acetamide is CC1CN(CC(=O)N(C)CC2CCCCO2)Cc2cc(Cl)ccc2O1.
What is the InChIKey of 2-(7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-methyl-N-(oxan-2-ylmethyl)acetamide?
The InChIKey is XNAFXSRDXFJBMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27ClN2O3/c1-14-10-22(11-15-9-16(20)6-7-18(15)25-14)13-19(23)21(2)12-17-5-3-4-8-24-17/h6-7,9,14,17H,3-5,8,10-13H2,1-2H3.
What are the key properties of 2-(7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-methyl-N-(oxan-2-ylmethyl)acetamide?
2-(7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-methyl-N-(oxan-2-ylmethyl)acetamide has a molecular weight of 366.89 g/mol, XLogP of 2.95, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-methyl-N-(oxan-2-ylmethyl)acetamide is sourced from PubChem (CID 45172559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).