N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-2-(trideuteriomethoxy)acetamide;hydrochloride

C15H21Cl2FN2O3 — CID 162310832

IUPACN-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-2-(trideuteriomethoxy)acetamide;hydrochloride
SMILESCl.[2H]C([2H])([2H])OCC(=O)NC[C@@H]1CNCCO[C@H]1c1ccc(Cl)c(F)c1
InChIInChI=1S/C15H20ClFN2O3.ClH/c1-21-9-14(20)19-8-11-7-18-4-5-22-15(11)10-2-3-12(16)13(17)6-10;/h2-3,6,11,15,18H,4-5,7-9H2,1H3,(H,19,20);1H/t11-,15-;/m0./s1/i1D3;
InChIKeyPFKJVWIMJKFOGW-GSBCXTGCSA-N
MW370.27 g/mol
LogP1.94
Rot. Bonds6

About N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-2-(trideuteriomethoxy)acetamide;hydrochloride

N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-2-(trideuteriomethoxy)acetamide;hydrochloride (PubChem CID 162310832) has the molecular formula C15H21Cl2FN2O3 and a molecular weight of 370.27 g/mol. Its IUPAC name is N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-2-(trideuteriomethoxy)acetamide;hydrochloride.

Molecular Properties

Compound NameN-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-2-(trideuteriomethoxy)acetamide;hydrochloride
PubChem CID162310832
Molecular FormulaC15H21Cl2FN2O3
Molecular Weight370.27 g/mol
Exact Mass369.11
IUPAC NameN-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-2-(trideuteriomethoxy)acetamide;hydrochloride
SMILESCl.[2H]C([2H])([2H])OCC(=O)NC[C@@H]1CNCCO[C@H]1c1ccc(Cl)c(F)c1
InChIInChI=1S/C15H20ClFN2O3.ClH/c1-21-9-14(20)19-8-11-7-18-4-5-22-15(11)10-2-3-12(16)13(17)6-10;/h2-3,6,11,15,18H,4-5,7-9H2,1H3,(H,19,20);1H/t11-,15-;/m0./s1/i1D3;
InChIKeyPFKJVWIMJKFOGW-GSBCXTGCSA-N
XLogP1.94
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.27
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-2-(trideuteriomethoxy)acetamide;hydrochloride?
The IUPAC name of N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-2-(trideuteriomethoxy)acetamide;hydrochloride (CID 162310832) is N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-2-(trideuteriomethoxy)acetamide;hydrochloride.
What is the SMILES notation for N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-2-(trideuteriomethoxy)acetamide;hydrochloride?
The canonical SMILES for N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-2-(trideuteriomethoxy)acetamide;hydrochloride is Cl.[2H]C([2H])([2H])OCC(=O)NC[C@@H]1CNCCO[C@H]1c1ccc(Cl)c(F)c1.
What is the InChIKey of N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-2-(trideuteriomethoxy)acetamide;hydrochloride?
The InChIKey is PFKJVWIMJKFOGW-GSBCXTGCSA-N. The full InChI is InChI=1S/C15H20ClFN2O3.ClH/c1-21-9-14(20)19-8-11-7-18-4-5-22-15(11)10-2-3-12(16)13(17)6-10;/h2-3,6,11,15,18H,4-5,7-9H2,1H3,(H,19,20);1H/t11-,15-;/m0./s1/i1D3;.
What are the key properties of N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-2-(trideuteriomethoxy)acetamide;hydrochloride?
N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-2-(trideuteriomethoxy)acetamide;hydrochloride has a molecular weight of 370.27 g/mol, XLogP of 1.94, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-2-(trideuteriomethoxy)acetamide;hydrochloride is sourced from PubChem (CID 162310832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).