(1S,5R)-3-[2-(3-chloro-4-fluorophenoxy)acetyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

C18H22ClFN2O4 — CID 70743601

IUPAC(1S,5R)-3-[2-(3-chloro-4-fluorophenoxy)acetyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESCOCCN1C(=O)[C@H]2CC[C@@H]1CN(C(=O)COc1ccc(F)c(Cl)c1)C2
InChIInChI=1S/C18H22ClFN2O4/c1-25-7-6-22-13-3-2-12(18(22)24)9-21(10-13)17(23)11-26-14-4-5-16(20)15(19)8-14/h4-5,8,12-13H,2-3,6-7,9-11H2,1H3/t12-,13+/m0/s1
InChIKeyYPUSKUGNZPXWER-QWHCGFSZSA-N
MW384.84 g/mol
LogP1.95
Rot. Bonds6

About (1S,5R)-3-[2-(3-chloro-4-fluorophenoxy)acetyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

(1S,5R)-3-[2-(3-chloro-4-fluorophenoxy)acetyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one (PubChem CID 70743601) has the molecular formula C18H22ClFN2O4 and a molecular weight of 384.84 g/mol. Its IUPAC name is (1S,5R)-3-[2-(3-chloro-4-fluorophenoxy)acetyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one.

Molecular Properties

Compound Name(1S,5R)-3-[2-(3-chloro-4-fluorophenoxy)acetyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
PubChem CID70743601
Molecular FormulaC18H22ClFN2O4
Molecular Weight384.84 g/mol
Exact Mass384.13
IUPAC Name(1S,5R)-3-[2-(3-chloro-4-fluorophenoxy)acetyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESCOCCN1C(=O)[C@H]2CC[C@@H]1CN(C(=O)COc1ccc(F)c(Cl)c1)C2
InChIInChI=1S/C18H22ClFN2O4/c1-25-7-6-22-13-3-2-12(18(22)24)9-21(10-13)17(23)11-26-14-4-5-16(20)15(19)8-14/h4-5,8,12-13H,2-3,6-7,9-11H2,1H3/t12-,13+/m0/s1
InChIKeyYPUSKUGNZPXWER-QWHCGFSZSA-N
XLogP1.95
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.84
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-[2-(3-chloro-4-fluorophenoxy)acetyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
The IUPAC name of (1S,5R)-3-[2-(3-chloro-4-fluorophenoxy)acetyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one (CID 70743601) is (1S,5R)-3-[2-(3-chloro-4-fluorophenoxy)acetyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one.
What is the SMILES notation for (1S,5R)-3-[2-(3-chloro-4-fluorophenoxy)acetyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
The canonical SMILES for (1S,5R)-3-[2-(3-chloro-4-fluorophenoxy)acetyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one is COCCN1C(=O)[C@H]2CC[C@@H]1CN(C(=O)COc1ccc(F)c(Cl)c1)C2.
What is the InChIKey of (1S,5R)-3-[2-(3-chloro-4-fluorophenoxy)acetyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
The InChIKey is YPUSKUGNZPXWER-QWHCGFSZSA-N. The full InChI is InChI=1S/C18H22ClFN2O4/c1-25-7-6-22-13-3-2-12(18(22)24)9-21(10-13)17(23)11-26-14-4-5-16(20)15(19)8-14/h4-5,8,12-13H,2-3,6-7,9-11H2,1H3/t12-,13+/m0/s1.
What are the key properties of (1S,5R)-3-[2-(3-chloro-4-fluorophenoxy)acetyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
(1S,5R)-3-[2-(3-chloro-4-fluorophenoxy)acetyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one has a molecular weight of 384.84 g/mol, XLogP of 1.95, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-[2-(3-chloro-4-fluorophenoxy)acetyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one is sourced from PubChem (CID 70743601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).