(1S,6R)-9-[2-(3-fluoro-4-hydroxyphenyl)acetyl]-3,9-diazabicyclo[4.2.1]nonan-4-one

C15H17FN2O3 — CID 50958022

IUPAC(1S,6R)-9-[2-(3-fluoro-4-hydroxyphenyl)acetyl]-3,9-diazabicyclo[4.2.1]nonan-4-one
SMILESO=C1C[C@H]2CC[C@@H](CN1)N2C(=O)Cc1ccc(O)c(F)c1
InChIInChI=1S/C15H17FN2O3/c16-12-5-9(1-4-13(12)19)6-15(21)18-10-2-3-11(18)8-17-14(20)7-10/h1,4-5,10-11,19H,2-3,6-8H2,(H,17,20)/t10-,11+/m1/s1
InChIKeyOAQFNSYFKCYRPV-MNOVXSKESA-N
MW292.31 g/mol
LogP0.95
Rot. Bonds2

About (1S,6R)-9-[2-(3-fluoro-4-hydroxyphenyl)acetyl]-3,9-diazabicyclo[4.2.1]nonan-4-one

(1S,6R)-9-[2-(3-fluoro-4-hydroxyphenyl)acetyl]-3,9-diazabicyclo[4.2.1]nonan-4-one (PubChem CID 50958022) has the molecular formula C15H17FN2O3 and a molecular weight of 292.31 g/mol. Its IUPAC name is (1S,6R)-9-[2-(3-fluoro-4-hydroxyphenyl)acetyl]-3,9-diazabicyclo[4.2.1]nonan-4-one.

Molecular Properties

Compound Name(1S,6R)-9-[2-(3-fluoro-4-hydroxyphenyl)acetyl]-3,9-diazabicyclo[4.2.1]nonan-4-one
PubChem CID50958022
Molecular FormulaC15H17FN2O3
Molecular Weight292.31 g/mol
Exact Mass292.12
IUPAC Name(1S,6R)-9-[2-(3-fluoro-4-hydroxyphenyl)acetyl]-3,9-diazabicyclo[4.2.1]nonan-4-one
SMILESO=C1C[C@H]2CC[C@@H](CN1)N2C(=O)Cc1ccc(O)c(F)c1
InChIInChI=1S/C15H17FN2O3/c16-12-5-9(1-4-13(12)19)6-15(21)18-10-2-3-11(18)8-17-14(20)7-10/h1,4-5,10-11,19H,2-3,6-8H2,(H,17,20)/t10-,11+/m1/s1
InChIKeyOAQFNSYFKCYRPV-MNOVXSKESA-N
XLogP0.95
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.31
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,6R)-9-[2-(3-fluoro-4-hydroxyphenyl)acetyl]-3,9-diazabicyclo[4.2.1]nonan-4-one?
The IUPAC name of (1S,6R)-9-[2-(3-fluoro-4-hydroxyphenyl)acetyl]-3,9-diazabicyclo[4.2.1]nonan-4-one (CID 50958022) is (1S,6R)-9-[2-(3-fluoro-4-hydroxyphenyl)acetyl]-3,9-diazabicyclo[4.2.1]nonan-4-one.
What is the SMILES notation for (1S,6R)-9-[2-(3-fluoro-4-hydroxyphenyl)acetyl]-3,9-diazabicyclo[4.2.1]nonan-4-one?
The canonical SMILES for (1S,6R)-9-[2-(3-fluoro-4-hydroxyphenyl)acetyl]-3,9-diazabicyclo[4.2.1]nonan-4-one is O=C1C[C@H]2CC[C@@H](CN1)N2C(=O)Cc1ccc(O)c(F)c1.
What is the InChIKey of (1S,6R)-9-[2-(3-fluoro-4-hydroxyphenyl)acetyl]-3,9-diazabicyclo[4.2.1]nonan-4-one?
The InChIKey is OAQFNSYFKCYRPV-MNOVXSKESA-N. The full InChI is InChI=1S/C15H17FN2O3/c16-12-5-9(1-4-13(12)19)6-15(21)18-10-2-3-11(18)8-17-14(20)7-10/h1,4-5,10-11,19H,2-3,6-8H2,(H,17,20)/t10-,11+/m1/s1.
What are the key properties of (1S,6R)-9-[2-(3-fluoro-4-hydroxyphenyl)acetyl]-3,9-diazabicyclo[4.2.1]nonan-4-one?
(1S,6R)-9-[2-(3-fluoro-4-hydroxyphenyl)acetyl]-3,9-diazabicyclo[4.2.1]nonan-4-one has a molecular weight of 292.31 g/mol, XLogP of 0.95, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-9-[2-(3-fluoro-4-hydroxyphenyl)acetyl]-3,9-diazabicyclo[4.2.1]nonan-4-one is sourced from PubChem (CID 50958022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).