(1S,9aR)-1-[2-[2-(2,3-difluorophenyl)imidazol-1-yl]ethyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine

C20H25F2N3 — CID 146042410

IUPAC(1S,9aR)-1-[2-[2-(2,3-difluorophenyl)imidazol-1-yl]ethyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine
SMILESFc1cccc(-c2nccn2CC[C@@H]2CCCN3CCCC[C@H]23)c1F
InChIInChI=1S/C20H25F2N3/c21-17-7-3-6-16(19(17)22)20-23-10-14-25(20)13-9-15-5-4-12-24-11-2-1-8-18(15)24/h3,6-7,10,14-15,18H,1-2,4-5,8-9,11-13H2/t15-,18+/m0/s1
InChIKeyWIOSCNGGFYCISD-MAUKXSAKSA-N
MW345.44 g/mol
LogP4.48
Rot. Bonds4

About (1S,9aR)-1-[2-[2-(2,3-difluorophenyl)imidazol-1-yl]ethyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine

(1S,9aR)-1-[2-[2-(2,3-difluorophenyl)imidazol-1-yl]ethyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine (PubChem CID 146042410) has the molecular formula C20H25F2N3 and a molecular weight of 345.44 g/mol. Its IUPAC name is (1S,9aR)-1-[2-[2-(2,3-difluorophenyl)imidazol-1-yl]ethyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine.

Molecular Properties

Compound Name(1S,9aR)-1-[2-[2-(2,3-difluorophenyl)imidazol-1-yl]ethyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine
PubChem CID146042410
Molecular FormulaC20H25F2N3
Molecular Weight345.44 g/mol
Exact Mass345.20
IUPAC Name(1S,9aR)-1-[2-[2-(2,3-difluorophenyl)imidazol-1-yl]ethyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine
SMILESFc1cccc(-c2nccn2CC[C@@H]2CCCN3CCCC[C@H]23)c1F
InChIInChI=1S/C20H25F2N3/c21-17-7-3-6-16(19(17)22)20-23-10-14-25(20)13-9-15-5-4-12-24-11-2-1-8-18(15)24/h3,6-7,10,14-15,18H,1-2,4-5,8-9,11-13H2/t15-,18+/m0/s1
InChIKeyWIOSCNGGFYCISD-MAUKXSAKSA-N
XLogP4.48
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1S,9aR)-1-[2-[2-(2,3-difluorophenyl)imidazol-1-yl]ethyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,9aR)-1-[2-[2-(2,3-difluorophenyl)imidazol-1-yl]ethyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine?
The IUPAC name of (1S,9aR)-1-[2-[2-(2,3-difluorophenyl)imidazol-1-yl]ethyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine (CID 146042410) is (1S,9aR)-1-[2-[2-(2,3-difluorophenyl)imidazol-1-yl]ethyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine.
What is the SMILES notation for (1S,9aR)-1-[2-[2-(2,3-difluorophenyl)imidazol-1-yl]ethyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine?
The canonical SMILES for (1S,9aR)-1-[2-[2-(2,3-difluorophenyl)imidazol-1-yl]ethyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine is Fc1cccc(-c2nccn2CC[C@@H]2CCCN3CCCC[C@H]23)c1F.
What is the InChIKey of (1S,9aR)-1-[2-[2-(2,3-difluorophenyl)imidazol-1-yl]ethyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine?
The InChIKey is WIOSCNGGFYCISD-MAUKXSAKSA-N. The full InChI is InChI=1S/C20H25F2N3/c21-17-7-3-6-16(19(17)22)20-23-10-14-25(20)13-9-15-5-4-12-24-11-2-1-8-18(15)24/h3,6-7,10,14-15,18H,1-2,4-5,8-9,11-13H2/t15-,18+/m0/s1.
What are the key properties of (1S,9aR)-1-[2-[2-(2,3-difluorophenyl)imidazol-1-yl]ethyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine?
(1S,9aR)-1-[2-[2-(2,3-difluorophenyl)imidazol-1-yl]ethyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine has a molecular weight of 345.44 g/mol, XLogP of 4.48, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9aR)-1-[2-[2-(2,3-difluorophenyl)imidazol-1-yl]ethyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine is sourced from PubChem (CID 146042410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).