N-[[(6S,7R)-7-(3-chloro-4-methylphenyl)-1,4-oxazepan-6-yl]methyl]acetamide

C15H21ClN2O2 — CID 122181879

IUPACN-[[(6S,7R)-7-(3-chloro-4-methylphenyl)-1,4-oxazepan-6-yl]methyl]acetamide
SMILESCC(=O)NC[C@@H]1CNCCO[C@H]1c1ccc(C)c(Cl)c1
InChIInChI=1S/C15H21ClN2O2/c1-10-3-4-12(7-14(10)16)15-13(9-18-11(2)19)8-17-5-6-20-15/h3-4,7,13,15,17H,5-6,8-9H2,1-2H3,(H,18,19)/t13-,15-/m0/s1
InChIKeyPEUQLVIYGBBAPH-ZFWWWQNUSA-N
MW296.80 g/mol
LogP2.06
Rot. Bonds3

About N-[[(6S,7R)-7-(3-chloro-4-methylphenyl)-1,4-oxazepan-6-yl]methyl]acetamide

N-[[(6S,7R)-7-(3-chloro-4-methylphenyl)-1,4-oxazepan-6-yl]methyl]acetamide (PubChem CID 122181879) has the molecular formula C15H21ClN2O2 and a molecular weight of 296.80 g/mol. Its IUPAC name is N-[[(6S,7R)-7-(3-chloro-4-methylphenyl)-1,4-oxazepan-6-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[(6S,7R)-7-(3-chloro-4-methylphenyl)-1,4-oxazepan-6-yl]methyl]acetamide
PubChem CID122181879
Molecular FormulaC15H21ClN2O2
Molecular Weight296.80 g/mol
Exact Mass296.13
IUPAC NameN-[[(6S,7R)-7-(3-chloro-4-methylphenyl)-1,4-oxazepan-6-yl]methyl]acetamide
SMILESCC(=O)NC[C@@H]1CNCCO[C@H]1c1ccc(C)c(Cl)c1
InChIInChI=1S/C15H21ClN2O2/c1-10-3-4-12(7-14(10)16)15-13(9-18-11(2)19)8-17-5-6-20-15/h3-4,7,13,15,17H,5-6,8-9H2,1-2H3,(H,18,19)/t13-,15-/m0/s1
InChIKeyPEUQLVIYGBBAPH-ZFWWWQNUSA-N
XLogP2.06
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.80
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[(6S,7R)-7-(3-chloro-4-methylphenyl)-1,4-oxazepan-6-yl]methyl]acetamide?
The IUPAC name of N-[[(6S,7R)-7-(3-chloro-4-methylphenyl)-1,4-oxazepan-6-yl]methyl]acetamide (CID 122181879) is N-[[(6S,7R)-7-(3-chloro-4-methylphenyl)-1,4-oxazepan-6-yl]methyl]acetamide.
What is the SMILES notation for N-[[(6S,7R)-7-(3-chloro-4-methylphenyl)-1,4-oxazepan-6-yl]methyl]acetamide?
The canonical SMILES for N-[[(6S,7R)-7-(3-chloro-4-methylphenyl)-1,4-oxazepan-6-yl]methyl]acetamide is CC(=O)NC[C@@H]1CNCCO[C@H]1c1ccc(C)c(Cl)c1.
What is the InChIKey of N-[[(6S,7R)-7-(3-chloro-4-methylphenyl)-1,4-oxazepan-6-yl]methyl]acetamide?
The InChIKey is PEUQLVIYGBBAPH-ZFWWWQNUSA-N. The full InChI is InChI=1S/C15H21ClN2O2/c1-10-3-4-12(7-14(10)16)15-13(9-18-11(2)19)8-17-5-6-20-15/h3-4,7,13,15,17H,5-6,8-9H2,1-2H3,(H,18,19)/t13-,15-/m0/s1.
What are the key properties of N-[[(6S,7R)-7-(3-chloro-4-methylphenyl)-1,4-oxazepan-6-yl]methyl]acetamide?
N-[[(6S,7R)-7-(3-chloro-4-methylphenyl)-1,4-oxazepan-6-yl]methyl]acetamide has a molecular weight of 296.80 g/mol, XLogP of 2.06, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(6S,7R)-7-(3-chloro-4-methylphenyl)-1,4-oxazepan-6-yl]methyl]acetamide is sourced from PubChem (CID 122181879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).