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

C13H16ClFN2O2 — CID 66976115

IUPACN-[(6R,7S)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]acetamide
SMILESCC(=O)N[C@@H]1CNCCO[C@H]1c1ccc(Cl)c(F)c1
InChIInChI=1S/C13H16ClFN2O2/c1-8(18)17-12-7-16-4-5-19-13(12)9-2-3-10(14)11(15)6-9/h2-3,6,12-13,16H,4-5,7H2,1H3,(H,17,18)/t12-,13+/m1/s1
InChIKeyZPOPPWHACQDPDH-OLZOCXBDSA-N
MW286.73 g/mol
LogP1.64
Rot. Bonds2

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

N-[(6R,7S)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]acetamide (PubChem CID 66976115) has the molecular formula C13H16ClFN2O2 and a molecular weight of 286.73 g/mol. Its IUPAC name is N-[(6R,7S)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]acetamide.

Molecular Properties

Compound NameN-[(6R,7S)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]acetamide
PubChem CID66976115
Molecular FormulaC13H16ClFN2O2
Molecular Weight286.73 g/mol
Exact Mass286.09
IUPAC NameN-[(6R,7S)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]acetamide
SMILESCC(=O)N[C@@H]1CNCCO[C@H]1c1ccc(Cl)c(F)c1
InChIInChI=1S/C13H16ClFN2O2/c1-8(18)17-12-7-16-4-5-19-13(12)9-2-3-10(14)11(15)6-9/h2-3,6,12-13,16H,4-5,7H2,1H3,(H,17,18)/t12-,13+/m1/s1
InChIKeyZPOPPWHACQDPDH-OLZOCXBDSA-N
XLogP1.64
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.73
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]acetamide;hydrochloride
CID 66975995
N-[(6R,7S)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]-2-oxopropanamide
CID 66976001
(6R,7S)-7-(4-chloro-3-fluorophenyl)-N-(methylsulfamoyl)-1,4-oxazepan-6-amine;hydrochloride
CID 66976536
N-[(6R,7S)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]cyclopropanecarboxamide
CID 66975679
N-[(6R,7S)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]-2-phenylacetamide;hydrochloride
CID 66975235
3-[[(6R,7S)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]carbamoyl]benzoic acid;hydrochloride
CID 66976028
N-[1-[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]-3-methoxypropan-2-yl]oxyacetamide
CID 140579361
(6R,7R)-7-(4-chloro-3-fluorophenyl)-N-(2-methoxyethyl)-1,4-oxazepane-6-carboxamide;hydrochloride
CID 66975964
N-[2-(4-chloro-3-fluorophenyl)oxolan-3-yl]-3-methyl-1,2-oxazole-5-carboxamide
CID 84595648
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-(2-methoxyethoxy)acetamide;hydrochloride
CID 66976544
N-[[7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]pyridine-2-carboxamide
CID 77244378

Frequently Asked Questions

What is the IUPAC name of N-[(6R,7S)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]acetamide?
The IUPAC name of N-[(6R,7S)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]acetamide (CID 66976115) is N-[(6R,7S)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]acetamide.
What is the SMILES notation for N-[(6R,7S)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]acetamide?
The canonical SMILES for N-[(6R,7S)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]acetamide is CC(=O)N[C@@H]1CNCCO[C@H]1c1ccc(Cl)c(F)c1.
What is the InChIKey of N-[(6R,7S)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]acetamide?
The InChIKey is ZPOPPWHACQDPDH-OLZOCXBDSA-N. The full InChI is InChI=1S/C13H16ClFN2O2/c1-8(18)17-12-7-16-4-5-19-13(12)9-2-3-10(14)11(15)6-9/h2-3,6,12-13,16H,4-5,7H2,1H3,(H,17,18)/t12-,13+/m1/s1.
What are the key properties of N-[(6R,7S)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]acetamide?
N-[(6R,7S)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]acetamide has a molecular weight of 286.73 g/mol, XLogP of 1.64, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6R,7S)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]acetamide is sourced from PubChem (CID 66976115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).