(5S,7aR)-5-(3,5-difluorophenyl)-1'-(imidazo[1,2-b]pyridazine-3-carbonyl)spiro[5,6,7,7a-tetrahydropyrrolo[2,1-b][1,3]oxazole-2,4'-piperidine]-3-one

C23H21F2N5O3 — CID 168761717

IUPAC(5S,7aR)-5-(3,5-difluorophenyl)-1'-(imidazo[1,2-b]pyridazine-3-carbonyl)spiro[5,6,7,7a-tetrahydropyrrolo[2,1-b][1,3]oxazole-2,4'-piperidine]-3-one
SMILESO=C(c1cnc2cccnn12)N1CCC2(CC1)O[C@@H]1CC[C@@H](c3cc(F)cc(F)c3)N1C2=O
InChIInChI=1S/C23H21F2N5O3/c24-15-10-14(11-16(25)12-15)17-3-4-20-29(17)22(32)23(33-20)5-8-28(9-6-23)21(31)18-13-26-19-2-1-7-27-30(18)19/h1-2,7,10-13,17,20H,3-6,8-9H2/t17-,20+/m0/s1
InChIKeySYFAMHHJRWBBFF-FXAWDEMLSA-N
MW453.45 g/mol
LogP2.70
Rot. Bonds2

About (5S,7aR)-5-(3,5-difluorophenyl)-1'-(imidazo[1,2-b]pyridazine-3-carbonyl)spiro[5,6,7,7a-tetrahydropyrrolo[2,1-b][1,3]oxazole-2,4'-piperidine]-3-one

(5S,7aR)-5-(3,5-difluorophenyl)-1'-(imidazo[1,2-b]pyridazine-3-carbonyl)spiro[5,6,7,7a-tetrahydropyrrolo[2,1-b][1,3]oxazole-2,4'-piperidine]-3-one (PubChem CID 168761717) has the molecular formula C23H21F2N5O3 and a molecular weight of 453.45 g/mol. Its IUPAC name is (5S,7aR)-5-(3,5-difluorophenyl)-1'-(imidazo[1,2-b]pyridazine-3-carbonyl)spiro[5,6,7,7a-tetrahydropyrrolo[2,1-b][1,3]oxazole-2,4'-piperidine]-3-one.

Molecular Properties

Compound Name(5S,7aR)-5-(3,5-difluorophenyl)-1'-(imidazo[1,2-b]pyridazine-3-carbonyl)spiro[5,6,7,7a-tetrahydropyrrolo[2,1-b][1,3]oxazole-2,4'-piperidine]-3-one
PubChem CID168761717
Molecular FormulaC23H21F2N5O3
Molecular Weight453.45 g/mol
Exact Mass453.16
IUPAC Name(5S,7aR)-5-(3,5-difluorophenyl)-1'-(imidazo[1,2-b]pyridazine-3-carbonyl)spiro[5,6,7,7a-tetrahydropyrrolo[2,1-b][1,3]oxazole-2,4'-piperidine]-3-one
SMILESO=C(c1cnc2cccnn12)N1CCC2(CC1)O[C@@H]1CC[C@@H](c3cc(F)cc(F)c3)N1C2=O
InChIInChI=1S/C23H21F2N5O3/c24-15-10-14(11-16(25)12-15)17-3-4-20-29(17)22(32)23(33-20)5-8-28(9-6-23)21(31)18-13-26-19-2-1-7-27-30(18)19/h1-2,7,10-13,17,20H,3-6,8-9H2/t17-,20+/m0/s1
InChIKeySYFAMHHJRWBBFF-FXAWDEMLSA-N
XLogP2.70
TPSA80.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.45
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (5S,7aR)-5-(3,5-difluorophenyl)-1'-(imidazo[1,2-b]pyridazine-3-carbonyl)spiro[5,6,7,7a-tetrahydropyrrolo[2,1-b][1,3]oxazole-2,4'-piperidine]-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S,7aR)-5-(3,5-difluorophenyl)-1'-(imidazo[1,2-b]pyridazine-3-carbonyl)spiro[5,6,7,7a-tetrahydropyrrolo[2,1-b][1,3]oxazole-2,4'-piperidine]-3-one?
The IUPAC name of (5S,7aR)-5-(3,5-difluorophenyl)-1'-(imidazo[1,2-b]pyridazine-3-carbonyl)spiro[5,6,7,7a-tetrahydropyrrolo[2,1-b][1,3]oxazole-2,4'-piperidine]-3-one (CID 168761717) is (5S,7aR)-5-(3,5-difluorophenyl)-1'-(imidazo[1,2-b]pyridazine-3-carbonyl)spiro[5,6,7,7a-tetrahydropyrrolo[2,1-b][1,3]oxazole-2,4'-piperidine]-3-one.
What is the SMILES notation for (5S,7aR)-5-(3,5-difluorophenyl)-1'-(imidazo[1,2-b]pyridazine-3-carbonyl)spiro[5,6,7,7a-tetrahydropyrrolo[2,1-b][1,3]oxazole-2,4'-piperidine]-3-one?
The canonical SMILES for (5S,7aR)-5-(3,5-difluorophenyl)-1'-(imidazo[1,2-b]pyridazine-3-carbonyl)spiro[5,6,7,7a-tetrahydropyrrolo[2,1-b][1,3]oxazole-2,4'-piperidine]-3-one is O=C(c1cnc2cccnn12)N1CCC2(CC1)O[C@@H]1CC[C@@H](c3cc(F)cc(F)c3)N1C2=O.
What is the InChIKey of (5S,7aR)-5-(3,5-difluorophenyl)-1'-(imidazo[1,2-b]pyridazine-3-carbonyl)spiro[5,6,7,7a-tetrahydropyrrolo[2,1-b][1,3]oxazole-2,4'-piperidine]-3-one?
The InChIKey is SYFAMHHJRWBBFF-FXAWDEMLSA-N. The full InChI is InChI=1S/C23H21F2N5O3/c24-15-10-14(11-16(25)12-15)17-3-4-20-29(17)22(32)23(33-20)5-8-28(9-6-23)21(31)18-13-26-19-2-1-7-27-30(18)19/h1-2,7,10-13,17,20H,3-6,8-9H2/t17-,20+/m0/s1.
What are the key properties of (5S,7aR)-5-(3,5-difluorophenyl)-1'-(imidazo[1,2-b]pyridazine-3-carbonyl)spiro[5,6,7,7a-tetrahydropyrrolo[2,1-b][1,3]oxazole-2,4'-piperidine]-3-one?
(5S,7aR)-5-(3,5-difluorophenyl)-1'-(imidazo[1,2-b]pyridazine-3-carbonyl)spiro[5,6,7,7a-tetrahydropyrrolo[2,1-b][1,3]oxazole-2,4'-piperidine]-3-one has a molecular weight of 453.45 g/mol, XLogP of 2.70, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7aR)-5-(3,5-difluorophenyl)-1'-(imidazo[1,2-b]pyridazine-3-carbonyl)spiro[5,6,7,7a-tetrahydropyrrolo[2,1-b][1,3]oxazole-2,4'-piperidine]-3-one is sourced from PubChem (CID 168761717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).