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

C18H25ClFN3O2 — CID 66975926

IUPACN-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-2-pyrrolidin-1-ylacetamide
SMILESO=C(CN1CCCC1)NC[C@@H]1CNCCO[C@H]1c1ccc(Cl)c(F)c1
InChIInChI=1S/C18H25ClFN3O2/c19-15-4-3-13(9-16(15)20)18-14(10-21-5-8-25-18)11-22-17(24)12-23-6-1-2-7-23/h3-4,9,14,18,21H,1-2,5-8,10-12H2,(H,22,24)/t14-,18-/m0/s1
InChIKeyCYLFRNWIKHOWEX-KSSFIOAISA-N
MW369.87 g/mol
LogP1.97
Rot. Bonds5

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

N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-2-pyrrolidin-1-ylacetamide (PubChem CID 66975926) has the molecular formula C18H25ClFN3O2 and a molecular weight of 369.87 g/mol. Its IUPAC name is N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-2-pyrrolidin-1-ylacetamide.

Molecular Properties

Compound NameN-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-2-pyrrolidin-1-ylacetamide
PubChem CID66975926
Molecular FormulaC18H25ClFN3O2
Molecular Weight369.87 g/mol
Exact Mass369.16
IUPAC NameN-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-2-pyrrolidin-1-ylacetamide
SMILESO=C(CN1CCCC1)NC[C@@H]1CNCCO[C@H]1c1ccc(Cl)c(F)c1
InChIInChI=1S/C18H25ClFN3O2/c19-15-4-3-13(9-16(15)20)18-14(10-21-5-8-25-18)11-22-17(24)12-23-6-1-2-7-23/h3-4,9,14,18,21H,1-2,5-8,10-12H2,(H,22,24)/t14-,18-/m0/s1
InChIKeyCYLFRNWIKHOWEX-KSSFIOAISA-N
XLogP1.97
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.87
LogP ≤ 51.97
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]-2-pyrrolidin-1-ylacetamide?
The IUPAC name of N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-2-pyrrolidin-1-ylacetamide (CID 66975926) is N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-2-pyrrolidin-1-ylacetamide.
What is the SMILES notation for N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-2-pyrrolidin-1-ylacetamide?
The canonical SMILES for N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-2-pyrrolidin-1-ylacetamide is O=C(CN1CCCC1)NC[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-pyrrolidin-1-ylacetamide?
The InChIKey is CYLFRNWIKHOWEX-KSSFIOAISA-N. The full InChI is InChI=1S/C18H25ClFN3O2/c19-15-4-3-13(9-16(15)20)18-14(10-21-5-8-25-18)11-22-17(24)12-23-6-1-2-7-23/h3-4,9,14,18,21H,1-2,5-8,10-12H2,(H,22,24)/t14-,18-/m0/s1.
What are the key properties of N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-2-pyrrolidin-1-ylacetamide?
N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-2-pyrrolidin-1-ylacetamide has a molecular weight of 369.87 g/mol, XLogP of 1.97, 5 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]-2-pyrrolidin-1-ylacetamide is sourced from PubChem (CID 66975926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).