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

C16H21ClF2N2O2 — CID 66975133

IUPACN-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-2-fluoro-2-methylpropanamide
SMILESCC(C)(F)C(=O)NC[C@@H]1CNCCO[C@H]1c1ccc(Cl)c(F)c1
InChIInChI=1S/C16H21ClF2N2O2/c1-16(2,19)15(22)21-9-11-8-20-5-6-23-14(11)10-3-4-12(17)13(18)7-10/h3-4,7,11,14,20H,5-6,8-9H2,1-2H3,(H,21,22)/t11-,14-/m0/s1
InChIKeyWXOGHUDSKHPTTJ-FZMZJTMJSA-N
MW346.81 g/mol
LogP2.62
Rot. Bonds4

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

N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-2-fluoro-2-methylpropanamide (PubChem CID 66975133) has the molecular formula C16H21ClF2N2O2 and a molecular weight of 346.81 g/mol. Its IUPAC name is N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-2-fluoro-2-methylpropanamide.

Molecular Properties

Compound NameN-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-2-fluoro-2-methylpropanamide
PubChem CID66975133
Molecular FormulaC16H21ClF2N2O2
Molecular Weight346.81 g/mol
Exact Mass346.13
IUPAC NameN-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-2-fluoro-2-methylpropanamide
SMILESCC(C)(F)C(=O)NC[C@@H]1CNCCO[C@H]1c1ccc(Cl)c(F)c1
InChIInChI=1S/C16H21ClF2N2O2/c1-16(2,19)15(22)21-9-11-8-20-5-6-23-14(11)10-3-4-12(17)13(18)7-10/h3-4,7,11,14,20H,5-6,8-9H2,1-2H3,(H,21,22)/t11-,14-/m0/s1
InChIKeyWXOGHUDSKHPTTJ-FZMZJTMJSA-N
XLogP2.62
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.81
LogP ≤ 52.62
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]-2-fluoro-2-methylpropanamide?
The IUPAC name of N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-2-fluoro-2-methylpropanamide (CID 66975133) is N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-2-fluoro-2-methylpropanamide.
What is the SMILES notation for N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-2-fluoro-2-methylpropanamide?
The canonical SMILES for N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-2-fluoro-2-methylpropanamide is CC(C)(F)C(=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]-2-fluoro-2-methylpropanamide?
The InChIKey is WXOGHUDSKHPTTJ-FZMZJTMJSA-N. The full InChI is InChI=1S/C16H21ClF2N2O2/c1-16(2,19)15(22)21-9-11-8-20-5-6-23-14(11)10-3-4-12(17)13(18)7-10/h3-4,7,11,14,20H,5-6,8-9H2,1-2H3,(H,21,22)/t11-,14-/m0/s1.
What are the key properties of N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-2-fluoro-2-methylpropanamide?
N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-2-fluoro-2-methylpropanamide has a molecular weight of 346.81 g/mol, XLogP of 2.62, 4 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]-2-fluoro-2-methylpropanamide is sourced from PubChem (CID 66975133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).