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

C14H18ClFN2O2 — CID 66975291

IUPACN-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]acetamide
SMILESCC(=O)NC[C@@H]1CNCCO[C@H]1c1ccc(Cl)c(F)c1
InChIInChI=1S/C14H18ClFN2O2/c1-9(19)18-8-11-7-17-4-5-20-14(11)10-2-3-12(15)13(16)6-10/h2-3,6,11,14,17H,4-5,7-8H2,1H3,(H,18,19)/t11-,14-/m0/s1
InChIKeyDUAHKVTYLKLTPV-FZMZJTMJSA-N
MW300.76 g/mol
LogP1.89
Rot. Bonds3

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

N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]acetamide (PubChem CID 66975291) has the molecular formula C14H18ClFN2O2 and a molecular weight of 300.76 g/mol. Its IUPAC name is N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]acetamide
PubChem CID66975291
Molecular FormulaC14H18ClFN2O2
Molecular Weight300.76 g/mol
Exact Mass300.10
IUPAC NameN-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]acetamide
SMILESCC(=O)NC[C@@H]1CNCCO[C@H]1c1ccc(Cl)c(F)c1
InChIInChI=1S/C14H18ClFN2O2/c1-9(19)18-8-11-7-17-4-5-20-14(11)10-2-3-12(15)13(16)6-10/h2-3,6,11,14,17H,4-5,7-8H2,1H3,(H,18,19)/t11-,14-/m0/s1
InChIKeyDUAHKVTYLKLTPV-FZMZJTMJSA-N
XLogP1.89
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.76
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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]acetamide?
The IUPAC name of N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]acetamide (CID 66975291) is N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]acetamide.
What is the SMILES notation for N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]acetamide?
The canonical SMILES for N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]acetamide is CC(=O)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]acetamide?
The InChIKey is DUAHKVTYLKLTPV-FZMZJTMJSA-N. The full InChI is InChI=1S/C14H18ClFN2O2/c1-9(19)18-8-11-7-17-4-5-20-14(11)10-2-3-12(15)13(16)6-10/h2-3,6,11,14,17H,4-5,7-8H2,1H3,(H,18,19)/t11-,14-/m0/s1.
What are the key properties of N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]acetamide?
N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]acetamide has a molecular weight of 300.76 g/mol, XLogP of 1.89, 3 rotatable bonds, 2 hydrogen bond donors, and 3 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]acetamide is sourced from PubChem (CID 66975291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).