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

C16H23Cl2FN2O3 — CID 66976631

IUPACN-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-3-methoxypropanamide;hydrochloride
SMILESCOCCC(=O)NC[C@@H]1CNCCO[C@H]1c1ccc(Cl)c(F)c1.Cl
InChIInChI=1S/C16H22ClFN2O3.ClH/c1-22-6-4-15(21)20-10-12-9-19-5-7-23-16(12)11-2-3-13(17)14(18)8-11;/h2-3,8,12,16,19H,4-7,9-10H2,1H3,(H,20,21);1H/t12-,16-;/m0./s1
InChIKeyWKAYSVROGDFFJK-MIRNQTQTSA-N
MW381.28 g/mol
LogP2.33
Rot. Bonds6

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

N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-3-methoxypropanamide;hydrochloride (PubChem CID 66976631) has the molecular formula C16H23Cl2FN2O3 and a molecular weight of 381.28 g/mol. Its IUPAC name is N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-3-methoxypropanamide;hydrochloride.

Molecular Properties

Compound NameN-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-3-methoxypropanamide;hydrochloride
PubChem CID66976631
Molecular FormulaC16H23Cl2FN2O3
Molecular Weight381.28 g/mol
Exact Mass380.11
IUPAC NameN-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-3-methoxypropanamide;hydrochloride
SMILESCOCCC(=O)NC[C@@H]1CNCCO[C@H]1c1ccc(Cl)c(F)c1.Cl
InChIInChI=1S/C16H22ClFN2O3.ClH/c1-22-6-4-15(21)20-10-12-9-19-5-7-23-16(12)11-2-3-13(17)14(18)8-11;/h2-3,8,12,16,19H,4-7,9-10H2,1H3,(H,20,21);1H/t12-,16-;/m0./s1
InChIKeyWKAYSVROGDFFJK-MIRNQTQTSA-N
XLogP2.33
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.28
LogP ≤ 52.33
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]-3-methoxypropanamide;hydrochloride?
The IUPAC name of N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-3-methoxypropanamide;hydrochloride (CID 66976631) is N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-3-methoxypropanamide;hydrochloride.
What is the SMILES notation for N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-3-methoxypropanamide;hydrochloride?
The canonical SMILES for N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-3-methoxypropanamide;hydrochloride is COCCC(=O)NC[C@@H]1CNCCO[C@H]1c1ccc(Cl)c(F)c1.Cl.
What is the InChIKey of N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-3-methoxypropanamide;hydrochloride?
The InChIKey is WKAYSVROGDFFJK-MIRNQTQTSA-N. The full InChI is InChI=1S/C16H22ClFN2O3.ClH/c1-22-6-4-15(21)20-10-12-9-19-5-7-23-16(12)11-2-3-13(17)14(18)8-11;/h2-3,8,12,16,19H,4-7,9-10H2,1H3,(H,20,21);1H/t12-,16-;/m0./s1.
What are the key properties of N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-3-methoxypropanamide;hydrochloride?
N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-3-methoxypropanamide;hydrochloride has a molecular weight of 381.28 g/mol, XLogP of 2.33, 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]-3-methoxypropanamide;hydrochloride is sourced from PubChem (CID 66976631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).