N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-2-methoxy-N-methylacetamide

C16H22ClFN2O3 — CID 66975576

IUPACN-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-2-methoxy-N-methylacetamide
SMILESCOCC(=O)N(C)C[C@@H]1CNCCO[C@H]1c1ccc(Cl)c(F)c1
InChIInChI=1S/C16H22ClFN2O3/c1-20(15(21)10-22-2)9-12-8-19-5-6-23-16(12)11-3-4-13(17)14(18)7-11/h3-4,7,12,16,19H,5-6,8-10H2,1-2H3/t12-,16-/m0/s1
InChIKeyBXGNEYAQOZFICY-LRDDRELGSA-N
MW344.81 g/mol
LogP1.86
Rot. Bonds5

About N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-2-methoxy-N-methylacetamide

N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-2-methoxy-N-methylacetamide (PubChem CID 66975576) has the molecular formula C16H22ClFN2O3 and a molecular weight of 344.81 g/mol. Its IUPAC name is N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-2-methoxy-N-methylacetamide.

Molecular Properties

Compound NameN-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-2-methoxy-N-methylacetamide
PubChem CID66975576
Molecular FormulaC16H22ClFN2O3
Molecular Weight344.81 g/mol
Exact Mass344.13
IUPAC NameN-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-2-methoxy-N-methylacetamide
SMILESCOCC(=O)N(C)C[C@@H]1CNCCO[C@H]1c1ccc(Cl)c(F)c1
InChIInChI=1S/C16H22ClFN2O3/c1-20(15(21)10-22-2)9-12-8-19-5-6-23-16(12)11-3-4-13(17)14(18)7-11/h3-4,7,12,16,19H,5-6,8-10H2,1-2H3/t12-,16-/m0/s1
InChIKeyBXGNEYAQOZFICY-LRDDRELGSA-N
XLogP1.86
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.81
LogP ≤ 51.86
H-Bond Donors ≤ 51
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-methoxy-N-methylacetamide?
The IUPAC name of N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-2-methoxy-N-methylacetamide (CID 66975576) is N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-2-methoxy-N-methylacetamide.
What is the SMILES notation for N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-2-methoxy-N-methylacetamide?
The canonical SMILES for N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-2-methoxy-N-methylacetamide is COCC(=O)N(C)C[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-methoxy-N-methylacetamide?
The InChIKey is BXGNEYAQOZFICY-LRDDRELGSA-N. The full InChI is InChI=1S/C16H22ClFN2O3/c1-20(15(21)10-22-2)9-12-8-19-5-6-23-16(12)11-3-4-13(17)14(18)7-11/h3-4,7,12,16,19H,5-6,8-10H2,1-2H3/t12-,16-/m0/s1.
What are the key properties of N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-2-methoxy-N-methylacetamide?
N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-2-methoxy-N-methylacetamide has a molecular weight of 344.81 g/mol, XLogP of 1.86, 5 rotatable bonds, 1 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-methoxy-N-methylacetamide is sourced from PubChem (CID 66975576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).