1-[(8R,9R,10R)-9-[4-(2-fluorophenyl)phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-morpholin-4-ylethanone

C27H34FN3O3 — CID 54667751

IUPAC1-[(8R,9R,10R)-9-[4-(2-fluorophenyl)phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-morpholin-4-ylethanone
SMILESO=C(CN1CCOCC1)N1CCCCN2[C@@H](CO)[C@H](c3ccc(-c4ccccc4F)cc3)[C@@H]2C1
InChIInChI=1S/C27H34FN3O3/c28-23-6-2-1-5-22(23)20-7-9-21(10-8-20)27-24-17-30(11-3-4-12-31(24)25(27)19-32)26(33)18-29-13-15-34-16-14-29/h1-2,5-10,24-25,27,32H,3-4,11-19H2/t24-,25-,27+/m0/s1
InChIKeyYTWPDVYAXHEBKD-OHSXHVKISA-N
MW467.59 g/mol
LogP2.58
Rot. Bonds5

About 1-[(8R,9R,10R)-9-[4-(2-fluorophenyl)phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-morpholin-4-ylethanone

1-[(8R,9R,10R)-9-[4-(2-fluorophenyl)phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-morpholin-4-ylethanone (PubChem CID 54667751) has the molecular formula C27H34FN3O3 and a molecular weight of 467.59 g/mol. Its IUPAC name is 1-[(8R,9R,10R)-9-[4-(2-fluorophenyl)phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-morpholin-4-ylethanone.

Molecular Properties

Compound Name1-[(8R,9R,10R)-9-[4-(2-fluorophenyl)phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-morpholin-4-ylethanone
PubChem CID54667751
Molecular FormulaC27H34FN3O3
Molecular Weight467.59 g/mol
Exact Mass467.26
IUPAC Name1-[(8R,9R,10R)-9-[4-(2-fluorophenyl)phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-morpholin-4-ylethanone
SMILESO=C(CN1CCOCC1)N1CCCCN2[C@@H](CO)[C@H](c3ccc(-c4ccccc4F)cc3)[C@@H]2C1
InChIInChI=1S/C27H34FN3O3/c28-23-6-2-1-5-22(23)20-7-9-21(10-8-20)27-24-17-30(11-3-4-12-31(24)25(27)19-32)26(33)18-29-13-15-34-16-14-29/h1-2,5-10,24-25,27,32H,3-4,11-19H2/t24-,25-,27+/m0/s1
InChIKeyYTWPDVYAXHEBKD-OHSXHVKISA-N
XLogP2.58
TPSA56.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.59
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[(8R,9R,10R)-9-[4-(2-fluorophenyl)phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-morpholin-4-ylethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(8R,9R,10R)-9-[4-(2-fluorophenyl)phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-morpholin-4-ylethanone?
The IUPAC name of 1-[(8R,9R,10R)-9-[4-(2-fluorophenyl)phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-morpholin-4-ylethanone (CID 54667751) is 1-[(8R,9R,10R)-9-[4-(2-fluorophenyl)phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-morpholin-4-ylethanone.
What is the SMILES notation for 1-[(8R,9R,10R)-9-[4-(2-fluorophenyl)phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-morpholin-4-ylethanone?
The canonical SMILES for 1-[(8R,9R,10R)-9-[4-(2-fluorophenyl)phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-morpholin-4-ylethanone is O=C(CN1CCOCC1)N1CCCCN2[C@@H](CO)[C@H](c3ccc(-c4ccccc4F)cc3)[C@@H]2C1.
What is the InChIKey of 1-[(8R,9R,10R)-9-[4-(2-fluorophenyl)phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-morpholin-4-ylethanone?
The InChIKey is YTWPDVYAXHEBKD-OHSXHVKISA-N. The full InChI is InChI=1S/C27H34FN3O3/c28-23-6-2-1-5-22(23)20-7-9-21(10-8-20)27-24-17-30(11-3-4-12-31(24)25(27)19-32)26(33)18-29-13-15-34-16-14-29/h1-2,5-10,24-25,27,32H,3-4,11-19H2/t24-,25-,27+/m0/s1.
What are the key properties of 1-[(8R,9R,10R)-9-[4-(2-fluorophenyl)phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-morpholin-4-ylethanone?
1-[(8R,9R,10R)-9-[4-(2-fluorophenyl)phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-morpholin-4-ylethanone has a molecular weight of 467.59 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(8R,9R,10R)-9-[4-(2-fluorophenyl)phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-morpholin-4-ylethanone is sourced from PubChem (CID 54667751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).