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

C21H30BrN3O3 — CID 54666510

IUPAC1-[(8R,9R,10R)-9-(4-bromophenyl)-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(Br)cc3)[C@@H]2C1
InChIInChI=1S/C21H30BrN3O3/c22-17-5-3-16(4-6-17)21-18-13-24(7-1-2-8-25(18)19(21)15-26)20(27)14-23-9-11-28-12-10-23/h3-6,18-19,21,26H,1-2,7-15H2/t18-,19-,21+/m0/s1
InChIKeyKXKKPFBBPZKNMX-IRFCIJBXSA-N
MW452.39 g/mol
LogP1.53
Rot. Bonds4

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

1-[(8R,9R,10R)-9-(4-bromophenyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-morpholin-4-ylethanone (PubChem CID 54666510) has the molecular formula C21H30BrN3O3 and a molecular weight of 452.39 g/mol. Its IUPAC name is 1-[(8R,9R,10R)-9-(4-bromophenyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-morpholin-4-ylethanone.

Molecular Properties

Compound Name1-[(8R,9R,10R)-9-(4-bromophenyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-morpholin-4-ylethanone
PubChem CID54666510
Molecular FormulaC21H30BrN3O3
Molecular Weight452.39 g/mol
Exact Mass451.15
IUPAC Name1-[(8R,9R,10R)-9-(4-bromophenyl)-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(Br)cc3)[C@@H]2C1
InChIInChI=1S/C21H30BrN3O3/c22-17-5-3-16(4-6-17)21-18-13-24(7-1-2-8-25(18)19(21)15-26)20(27)14-23-9-11-28-12-10-23/h3-6,18-19,21,26H,1-2,7-15H2/t18-,19-,21+/m0/s1
InChIKeyKXKKPFBBPZKNMX-IRFCIJBXSA-N
XLogP1.53
TPSA56.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.39
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(8R,9R,10R)-9-(4-bromophenyl)-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-bromophenyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-morpholin-4-ylethanone (CID 54666510) is 1-[(8R,9R,10R)-9-(4-bromophenyl)-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-bromophenyl)-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-bromophenyl)-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(Br)cc3)[C@@H]2C1.
What is the InChIKey of 1-[(8R,9R,10R)-9-(4-bromophenyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-morpholin-4-ylethanone?
The InChIKey is KXKKPFBBPZKNMX-IRFCIJBXSA-N. The full InChI is InChI=1S/C21H30BrN3O3/c22-17-5-3-16(4-6-17)21-18-13-24(7-1-2-8-25(18)19(21)15-26)20(27)14-23-9-11-28-12-10-23/h3-6,18-19,21,26H,1-2,7-15H2/t18-,19-,21+/m0/s1.
What are the key properties of 1-[(8R,9R,10R)-9-(4-bromophenyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-morpholin-4-ylethanone?
1-[(8R,9R,10R)-9-(4-bromophenyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-morpholin-4-ylethanone has a molecular weight of 452.39 g/mol, XLogP of 1.53, 4 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-bromophenyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-morpholin-4-ylethanone is sourced from PubChem (CID 54666510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).