methyl N-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]carbamate

C14H18Cl2N2O3 — CID 67123358

IUPACmethyl N-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]carbamate
SMILESCOC(=O)NC[C@@H]1CNCCO[C@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C14H18Cl2N2O3/c1-20-14(19)18-8-10-7-17-4-5-21-13(10)9-2-3-11(15)12(16)6-9/h2-3,6,10,13,17H,4-5,7-8H2,1H3,(H,18,19)/t10-,13-/m0/s1
InChIKeyYDCBPXXXGMRJRW-GWCFXTLKSA-N
MW333.22 g/mol
LogP2.63
Rot. Bonds3

About methyl N-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]carbamate

methyl N-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]carbamate (PubChem CID 67123358) has the molecular formula C14H18Cl2N2O3 and a molecular weight of 333.22 g/mol. Its IUPAC name is methyl N-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]carbamate.

Molecular Properties

Compound Namemethyl N-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]carbamate
PubChem CID67123358
Molecular FormulaC14H18Cl2N2O3
Molecular Weight333.22 g/mol
Exact Mass332.07
IUPAC Namemethyl N-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]carbamate
SMILESCOC(=O)NC[C@@H]1CNCCO[C@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C14H18Cl2N2O3/c1-20-14(19)18-8-10-7-17-4-5-21-13(10)9-2-3-11(15)12(16)6-9/h2-3,6,10,13,17H,4-5,7-8H2,1H3,(H,18,19)/t10-,13-/m0/s1
InChIKeyYDCBPXXXGMRJRW-GWCFXTLKSA-N
XLogP2.63
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.22
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl N-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]carbamate?
The IUPAC name of methyl N-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]carbamate (CID 67123358) is methyl N-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]carbamate.
What is the SMILES notation for methyl N-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]carbamate?
The canonical SMILES for methyl N-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]carbamate is COC(=O)NC[C@@H]1CNCCO[C@H]1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of methyl N-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]carbamate?
The InChIKey is YDCBPXXXGMRJRW-GWCFXTLKSA-N. The full InChI is InChI=1S/C14H18Cl2N2O3/c1-20-14(19)18-8-10-7-17-4-5-21-13(10)9-2-3-11(15)12(16)6-9/h2-3,6,10,13,17H,4-5,7-8H2,1H3,(H,18,19)/t10-,13-/m0/s1.
What are the key properties of methyl N-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]carbamate?
methyl N-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]carbamate has a molecular weight of 333.22 g/mol, XLogP of 2.63, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]carbamate is sourced from PubChem (CID 67123358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).