(2S,3aR,9aS)-1-(1-methyl-6-oxopyridazine-3-carbonyl)-2-[3-(trifluoromethyl)phenyl]-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one

C22H23F3N4O3 — CID 110130831

IUPAC(2S,3aR,9aS)-1-(1-methyl-6-oxopyridazine-3-carbonyl)-2-[3-(trifluoromethyl)phenyl]-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one
SMILESCn1nc(C(=O)N2[C@H](c3cccc(C(F)(F)F)c3)C[C@H]3NC(=O)CCCC[C@@H]32)ccc1=O
InChIInChI=1S/C22H23F3N4O3/c1-28-20(31)10-9-15(27-28)21(32)29-17-7-2-3-8-19(30)26-16(17)12-18(29)13-5-4-6-14(11-13)22(23,24)25/h4-6,9-11,16-18H,2-3,7-8,12H2,1H3,(H,26,30)/t16-,17+,18+/m1/s1
InChIKeyUBWQUASHPNUJSK-SQNIBIBYSA-N
MW448.45 g/mol
LogP2.81
Rot. Bonds2

About (2S,3aR,9aS)-1-(1-methyl-6-oxopyridazine-3-carbonyl)-2-[3-(trifluoromethyl)phenyl]-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one

(2S,3aR,9aS)-1-(1-methyl-6-oxopyridazine-3-carbonyl)-2-[3-(trifluoromethyl)phenyl]-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one (PubChem CID 110130831) has the molecular formula C22H23F3N4O3 and a molecular weight of 448.45 g/mol. Its IUPAC name is (2S,3aR,9aS)-1-(1-methyl-6-oxopyridazine-3-carbonyl)-2-[3-(trifluoromethyl)phenyl]-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one.

Molecular Properties

Compound Name(2S,3aR,9aS)-1-(1-methyl-6-oxopyridazine-3-carbonyl)-2-[3-(trifluoromethyl)phenyl]-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one
PubChem CID110130831
Molecular FormulaC22H23F3N4O3
Molecular Weight448.45 g/mol
Exact Mass448.17
IUPAC Name(2S,3aR,9aS)-1-(1-methyl-6-oxopyridazine-3-carbonyl)-2-[3-(trifluoromethyl)phenyl]-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one
SMILESCn1nc(C(=O)N2[C@H](c3cccc(C(F)(F)F)c3)C[C@H]3NC(=O)CCCC[C@@H]32)ccc1=O
InChIInChI=1S/C22H23F3N4O3/c1-28-20(31)10-9-15(27-28)21(32)29-17-7-2-3-8-19(30)26-16(17)12-18(29)13-5-4-6-14(11-13)22(23,24)25/h4-6,9-11,16-18H,2-3,7-8,12H2,1H3,(H,26,30)/t16-,17+,18+/m1/s1
InChIKeyUBWQUASHPNUJSK-SQNIBIBYSA-N
XLogP2.81
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.45
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S,3aR,9aS)-1-(1-methyl-6-oxopyridazine-3-carbonyl)-2-[3-(trifluoromethyl)phenyl]-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3aR,9aS)-1-(1-methyl-6-oxopyridazine-3-carbonyl)-2-[3-(trifluoromethyl)phenyl]-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one?
The IUPAC name of (2S,3aR,9aS)-1-(1-methyl-6-oxopyridazine-3-carbonyl)-2-[3-(trifluoromethyl)phenyl]-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one (CID 110130831) is (2S,3aR,9aS)-1-(1-methyl-6-oxopyridazine-3-carbonyl)-2-[3-(trifluoromethyl)phenyl]-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one.
What is the SMILES notation for (2S,3aR,9aS)-1-(1-methyl-6-oxopyridazine-3-carbonyl)-2-[3-(trifluoromethyl)phenyl]-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one?
The canonical SMILES for (2S,3aR,9aS)-1-(1-methyl-6-oxopyridazine-3-carbonyl)-2-[3-(trifluoromethyl)phenyl]-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one is Cn1nc(C(=O)N2[C@H](c3cccc(C(F)(F)F)c3)C[C@H]3NC(=O)CCCC[C@@H]32)ccc1=O.
What is the InChIKey of (2S,3aR,9aS)-1-(1-methyl-6-oxopyridazine-3-carbonyl)-2-[3-(trifluoromethyl)phenyl]-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one?
The InChIKey is UBWQUASHPNUJSK-SQNIBIBYSA-N. The full InChI is InChI=1S/C22H23F3N4O3/c1-28-20(31)10-9-15(27-28)21(32)29-17-7-2-3-8-19(30)26-16(17)12-18(29)13-5-4-6-14(11-13)22(23,24)25/h4-6,9-11,16-18H,2-3,7-8,12H2,1H3,(H,26,30)/t16-,17+,18+/m1/s1.
What are the key properties of (2S,3aR,9aS)-1-(1-methyl-6-oxopyridazine-3-carbonyl)-2-[3-(trifluoromethyl)phenyl]-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one?
(2S,3aR,9aS)-1-(1-methyl-6-oxopyridazine-3-carbonyl)-2-[3-(trifluoromethyl)phenyl]-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one has a molecular weight of 448.45 g/mol, XLogP of 2.81, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aR,9aS)-1-(1-methyl-6-oxopyridazine-3-carbonyl)-2-[3-(trifluoromethyl)phenyl]-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one is sourced from PubChem (CID 110130831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).