(E)-but-2-enedioic acid;N-[[(6S,7R)-7-(3-chloro-4-fluorophenyl)-1,4-oxazepan-6-yl]methyl]acetamide

C18H22ClFN2O6 — CID 122181875

IUPAC(E)-but-2-enedioic acid;N-[[(6S,7R)-7-(3-chloro-4-fluorophenyl)-1,4-oxazepan-6-yl]methyl]acetamide
SMILESCC(=O)NC[C@@H]1CNCCO[C@H]1c1ccc(F)c(Cl)c1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C14H18ClFN2O2.C4H4O4/c1-9(19)18-8-11-7-17-4-5-20-14(11)10-2-3-13(16)12(15)6-10;5-3(6)1-2-4(7)8/h2-3,6,11,14,17H,4-5,7-8H2,1H3,(H,18,19);1-2H,(H,5,6)(H,7,8)/b;2-1+/t11-,14-;/m0./s1
InChIKeyYQVZJLGBHWQCGT-UOUQJYNVSA-N
MW416.83 g/mol
LogP1.60
Rot. Bonds5

About (E)-but-2-enedioic acid;N-[[(6S,7R)-7-(3-chloro-4-fluorophenyl)-1,4-oxazepan-6-yl]methyl]acetamide

(E)-but-2-enedioic acid;N-[[(6S,7R)-7-(3-chloro-4-fluorophenyl)-1,4-oxazepan-6-yl]methyl]acetamide (PubChem CID 122181875) has the molecular formula C18H22ClFN2O6 and a molecular weight of 416.83 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;N-[[(6S,7R)-7-(3-chloro-4-fluorophenyl)-1,4-oxazepan-6-yl]methyl]acetamide.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;N-[[(6S,7R)-7-(3-chloro-4-fluorophenyl)-1,4-oxazepan-6-yl]methyl]acetamide
PubChem CID122181875
Molecular FormulaC18H22ClFN2O6
Molecular Weight416.83 g/mol
Exact Mass416.12
IUPAC Name(E)-but-2-enedioic acid;N-[[(6S,7R)-7-(3-chloro-4-fluorophenyl)-1,4-oxazepan-6-yl]methyl]acetamide
SMILESCC(=O)NC[C@@H]1CNCCO[C@H]1c1ccc(F)c(Cl)c1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C14H18ClFN2O2.C4H4O4/c1-9(19)18-8-11-7-17-4-5-20-14(11)10-2-3-13(16)12(15)6-10;5-3(6)1-2-4(7)8/h2-3,6,11,14,17H,4-5,7-8H2,1H3,(H,18,19);1-2H,(H,5,6)(H,7,8)/b;2-1+/t11-,14-;/m0./s1
InChIKeyYQVZJLGBHWQCGT-UOUQJYNVSA-N
XLogP1.60
TPSA124.96 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.83
LogP ≤ 51.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;N-[[(6S,7R)-7-(3-chloro-4-fluorophenyl)-1,4-oxazepan-6-yl]methyl]acetamide?
The IUPAC name of (E)-but-2-enedioic acid;N-[[(6S,7R)-7-(3-chloro-4-fluorophenyl)-1,4-oxazepan-6-yl]methyl]acetamide (CID 122181875) is (E)-but-2-enedioic acid;N-[[(6S,7R)-7-(3-chloro-4-fluorophenyl)-1,4-oxazepan-6-yl]methyl]acetamide.
What is the SMILES notation for (E)-but-2-enedioic acid;N-[[(6S,7R)-7-(3-chloro-4-fluorophenyl)-1,4-oxazepan-6-yl]methyl]acetamide?
The canonical SMILES for (E)-but-2-enedioic acid;N-[[(6S,7R)-7-(3-chloro-4-fluorophenyl)-1,4-oxazepan-6-yl]methyl]acetamide is CC(=O)NC[C@@H]1CNCCO[C@H]1c1ccc(F)c(Cl)c1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;N-[[(6S,7R)-7-(3-chloro-4-fluorophenyl)-1,4-oxazepan-6-yl]methyl]acetamide?
The InChIKey is YQVZJLGBHWQCGT-UOUQJYNVSA-N. The full InChI is InChI=1S/C14H18ClFN2O2.C4H4O4/c1-9(19)18-8-11-7-17-4-5-20-14(11)10-2-3-13(16)12(15)6-10;5-3(6)1-2-4(7)8/h2-3,6,11,14,17H,4-5,7-8H2,1H3,(H,18,19);1-2H,(H,5,6)(H,7,8)/b;2-1+/t11-,14-;/m0./s1.
What are the key properties of (E)-but-2-enedioic acid;N-[[(6S,7R)-7-(3-chloro-4-fluorophenyl)-1,4-oxazepan-6-yl]methyl]acetamide?
(E)-but-2-enedioic acid;N-[[(6S,7R)-7-(3-chloro-4-fluorophenyl)-1,4-oxazepan-6-yl]methyl]acetamide has a molecular weight of 416.83 g/mol, XLogP of 1.60, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;N-[[(6S,7R)-7-(3-chloro-4-fluorophenyl)-1,4-oxazepan-6-yl]methyl]acetamide is sourced from PubChem (CID 122181875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).