(6R,7R)-7-(4-chloro-3-fluorophenyl)-N-(2-methoxyethyl)-1,4-oxazepane-6-carboxamide;hydrochloride

C15H21Cl2FN2O3 — CID 66975964

IUPAC(6R,7R)-7-(4-chloro-3-fluorophenyl)-N-(2-methoxyethyl)-1,4-oxazepane-6-carboxamide;hydrochloride
SMILESCOCCNC(=O)[C@@H]1CNCCO[C@H]1c1ccc(Cl)c(F)c1.Cl
InChIInChI=1S/C15H20ClFN2O3.ClH/c1-21-6-5-19-15(20)11-9-18-4-7-22-14(11)10-2-3-12(16)13(17)8-10;/h2-3,8,11,14,18H,4-7,9H2,1H3,(H,19,20);1H/t11-,14+;/m1./s1
InChIKeyKTQFHYRXRQXHKH-GGMFNZDASA-N
MW367.25 g/mol
LogP1.94
Rot. Bonds5

About (6R,7R)-7-(4-chloro-3-fluorophenyl)-N-(2-methoxyethyl)-1,4-oxazepane-6-carboxamide;hydrochloride

(6R,7R)-7-(4-chloro-3-fluorophenyl)-N-(2-methoxyethyl)-1,4-oxazepane-6-carboxamide;hydrochloride (PubChem CID 66975964) has the molecular formula C15H21Cl2FN2O3 and a molecular weight of 367.25 g/mol. Its IUPAC name is (6R,7R)-7-(4-chloro-3-fluorophenyl)-N-(2-methoxyethyl)-1,4-oxazepane-6-carboxamide;hydrochloride.

Molecular Properties

Compound Name(6R,7R)-7-(4-chloro-3-fluorophenyl)-N-(2-methoxyethyl)-1,4-oxazepane-6-carboxamide;hydrochloride
PubChem CID66975964
Molecular FormulaC15H21Cl2FN2O3
Molecular Weight367.25 g/mol
Exact Mass366.09
IUPAC Name(6R,7R)-7-(4-chloro-3-fluorophenyl)-N-(2-methoxyethyl)-1,4-oxazepane-6-carboxamide;hydrochloride
SMILESCOCCNC(=O)[C@@H]1CNCCO[C@H]1c1ccc(Cl)c(F)c1.Cl
InChIInChI=1S/C15H20ClFN2O3.ClH/c1-21-6-5-19-15(20)11-9-18-4-7-22-14(11)10-2-3-12(16)13(17)8-10;/h2-3,8,11,14,18H,4-7,9H2,1H3,(H,19,20);1H/t11-,14+;/m1./s1
InChIKeyKTQFHYRXRQXHKH-GGMFNZDASA-N
XLogP1.94
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.25
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-2-(2-methoxyethoxy)acetamide;hydrochloride
CID 66976544
(6R,7R)-7-(3,4-dichlorophenyl)-N-(2-methylsulfonylethyl)-1,4-oxazepane-6-carboxamide;hydrochloride
CID 66975087
N-[(6R,7S)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]acetamide
CID 66976115
N-[1-[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]-3-methoxypropan-2-yl]oxyacetamide
CID 140579361
N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]oxolane-2-carboxamide;hydrochloride
CID 66976489
N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-2-(methanesulfonamido)benzamide;hydrochloride
CID 66975314
N-[[7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]pyridine-2-carboxamide
CID 77244378
N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-2-pyridin-2-ylacetamide;hydrochloride
CID 66976362
(6R,7S)-7-(4-chloro-3-fluorophenyl)-N-(methylsulfamoyl)-1,4-oxazepan-6-amine;hydrochloride
CID 66976536
methyl N-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]carbamate
CID 67123358
N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-2-[(3-chloro-2-pyridinyl)oxy]acetamide;hydrochloride
CID 66976041
4-[[7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-2-methoxy-2-methylhexan-3-one
CID 123532919

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-7-(4-chloro-3-fluorophenyl)-N-(2-methoxyethyl)-1,4-oxazepane-6-carboxamide;hydrochloride?
The IUPAC name of (6R,7R)-7-(4-chloro-3-fluorophenyl)-N-(2-methoxyethyl)-1,4-oxazepane-6-carboxamide;hydrochloride (CID 66975964) is (6R,7R)-7-(4-chloro-3-fluorophenyl)-N-(2-methoxyethyl)-1,4-oxazepane-6-carboxamide;hydrochloride.
What is the SMILES notation for (6R,7R)-7-(4-chloro-3-fluorophenyl)-N-(2-methoxyethyl)-1,4-oxazepane-6-carboxamide;hydrochloride?
The canonical SMILES for (6R,7R)-7-(4-chloro-3-fluorophenyl)-N-(2-methoxyethyl)-1,4-oxazepane-6-carboxamide;hydrochloride is COCCNC(=O)[C@@H]1CNCCO[C@H]1c1ccc(Cl)c(F)c1.Cl.
What is the InChIKey of (6R,7R)-7-(4-chloro-3-fluorophenyl)-N-(2-methoxyethyl)-1,4-oxazepane-6-carboxamide;hydrochloride?
The InChIKey is KTQFHYRXRQXHKH-GGMFNZDASA-N. The full InChI is InChI=1S/C15H20ClFN2O3.ClH/c1-21-6-5-19-15(20)11-9-18-4-7-22-14(11)10-2-3-12(16)13(17)8-10;/h2-3,8,11,14,18H,4-7,9H2,1H3,(H,19,20);1H/t11-,14+;/m1./s1.
What are the key properties of (6R,7R)-7-(4-chloro-3-fluorophenyl)-N-(2-methoxyethyl)-1,4-oxazepane-6-carboxamide;hydrochloride?
(6R,7R)-7-(4-chloro-3-fluorophenyl)-N-(2-methoxyethyl)-1,4-oxazepane-6-carboxamide;hydrochloride has a molecular weight of 367.25 g/mol, XLogP of 1.94, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7R)-7-(4-chloro-3-fluorophenyl)-N-(2-methoxyethyl)-1,4-oxazepane-6-carboxamide;hydrochloride is sourced from PubChem (CID 66975964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).