N-[1-[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]-3-methoxypropan-2-yl]oxyacetamide

C17H24ClFN2O4 — CID 140579361

IUPACN-[1-[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]-3-methoxypropan-2-yl]oxyacetamide
SMILESCOCC(C[C@H]1CNCCO[C@H]1c1ccc(Cl)c(F)c1)ONC(C)=O
InChIInChI=1S/C17H24ClFN2O4/c1-11(22)21-25-14(10-23-2)7-13-9-20-5-6-24-17(13)12-3-4-15(18)16(19)8-12/h3-4,8,13-14,17,20H,5-7,9-10H2,1-2H3,(H,21,22)/t13-,14?,17-/m0/s1
InChIKeyRRXDZZZBYRIHJC-PYCCJBKGSA-N
MW374.84 g/mol
LogP2.23
Rot. Bonds7

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

N-[1-[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]-3-methoxypropan-2-yl]oxyacetamide (PubChem CID 140579361) has the molecular formula C17H24ClFN2O4 and a molecular weight of 374.84 g/mol. Its IUPAC name is N-[1-[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]-3-methoxypropan-2-yl]oxyacetamide.

Molecular Properties

Compound NameN-[1-[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]-3-methoxypropan-2-yl]oxyacetamide
PubChem CID140579361
Molecular FormulaC17H24ClFN2O4
Molecular Weight374.84 g/mol
Exact Mass374.14
IUPAC NameN-[1-[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]-3-methoxypropan-2-yl]oxyacetamide
SMILESCOCC(C[C@H]1CNCCO[C@H]1c1ccc(Cl)c(F)c1)ONC(C)=O
InChIInChI=1S/C17H24ClFN2O4/c1-11(22)21-25-14(10-23-2)7-13-9-20-5-6-24-17(13)12-3-4-15(18)16(19)8-12/h3-4,8,13-14,17,20H,5-7,9-10H2,1-2H3,(H,21,22)/t13-,14?,17-/m0/s1
InChIKeyRRXDZZZBYRIHJC-PYCCJBKGSA-N
XLogP2.23
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.84
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', '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
4-[[7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-2-methoxy-2-methylhexan-3-one
CID 123532919
N-[(6R,7S)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]acetamide
CID 66976115
(6R,7R)-7-(4-chloro-3-fluorophenyl)-N-(2-methoxyethyl)-1,4-oxazepane-6-carboxamide;hydrochloride
CID 66975964
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]oxolane-2-carboxamide;hydrochloride
CID 66976489
N-[[7-(4-chloro-3-methylphenyl)-1,4-oxazepan-6-yl]methyl]acetamide
CID 67114469
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]-1,1-difluoromethanesulfonamide
CID 66976020
N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-2-pyridin-2-ylacetamide;hydrochloride
CID 66976362
N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-3-(methylsulfanylamino)pyridine-2-carboxamide
CID 87279098
[2-[[7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methylamino]-2-oxoethyl] acetate
CID 77244146

Frequently Asked Questions

What is the IUPAC name of N-[1-[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]-3-methoxypropan-2-yl]oxyacetamide?
The IUPAC name of N-[1-[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]-3-methoxypropan-2-yl]oxyacetamide (CID 140579361) is N-[1-[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]-3-methoxypropan-2-yl]oxyacetamide.
What is the SMILES notation for N-[1-[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]-3-methoxypropan-2-yl]oxyacetamide?
The canonical SMILES for N-[1-[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]-3-methoxypropan-2-yl]oxyacetamide is COCC(C[C@H]1CNCCO[C@H]1c1ccc(Cl)c(F)c1)ONC(C)=O.
What is the InChIKey of N-[1-[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]-3-methoxypropan-2-yl]oxyacetamide?
The InChIKey is RRXDZZZBYRIHJC-PYCCJBKGSA-N. The full InChI is InChI=1S/C17H24ClFN2O4/c1-11(22)21-25-14(10-23-2)7-13-9-20-5-6-24-17(13)12-3-4-15(18)16(19)8-12/h3-4,8,13-14,17,20H,5-7,9-10H2,1-2H3,(H,21,22)/t13-,14?,17-/m0/s1.
What are the key properties of N-[1-[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]-3-methoxypropan-2-yl]oxyacetamide?
N-[1-[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]-3-methoxypropan-2-yl]oxyacetamide has a molecular weight of 374.84 g/mol, XLogP of 2.23, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]-3-methoxypropan-2-yl]oxyacetamide is sourced from PubChem (CID 140579361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).