(3S,8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-(1H-indol-6-yl)-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one

C26H20ClFN8O — CID 162684260

IUPAC(3S,8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-(1H-indol-6-yl)-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one
SMILESO=C1C=C(c2c(-n3cnnn3)ccc(Cl)c2F)C[C@H]2CC[C@@H](c3ncc(-c4ccc5cc[nH]c5c4)[nH]3)N12
InChIInChI=1S/C26H20ClFN8O/c27-18-4-6-21(35-13-31-33-34-35)24(25(18)28)16-9-17-3-5-22(36(17)23(37)11-16)26-30-12-20(32-26)15-2-1-14-7-8-29-19(14)10-15/h1-2,4,6-8,10-13,17,22,29H,3,5,9H2,(H,30,32)/t17-,22+/m1/s1
InChIKeySGOMEIXLTHTTFC-VGSWGCGISA-N
MW514.95 g/mol
LogP4.85
Rot. Bonds4

About (3S,8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-(1H-indol-6-yl)-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one

(3S,8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-(1H-indol-6-yl)-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one (PubChem CID 162684260) has the molecular formula C26H20ClFN8O and a molecular weight of 514.95 g/mol. Its IUPAC name is (3S,8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-(1H-indol-6-yl)-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one.

Molecular Properties

Compound Name(3S,8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-(1H-indol-6-yl)-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one
PubChem CID162684260
Molecular FormulaC26H20ClFN8O
Molecular Weight514.95 g/mol
Exact Mass514.14
IUPAC Name(3S,8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-(1H-indol-6-yl)-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one
SMILESO=C1C=C(c2c(-n3cnnn3)ccc(Cl)c2F)C[C@H]2CC[C@@H](c3ncc(-c4ccc5cc[nH]c5c4)[nH]3)N12
InChIInChI=1S/C26H20ClFN8O/c27-18-4-6-21(35-13-31-33-34-35)24(25(18)28)16-9-17-3-5-22(36(17)23(37)11-16)26-30-12-20(32-26)15-2-1-14-7-8-29-19(14)10-15/h1-2,4,6-8,10-13,17,22,29H,3,5,9H2,(H,30,32)/t17-,22+/m1/s1
InChIKeySGOMEIXLTHTTFC-VGSWGCGISA-N
XLogP4.85
TPSA108.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.95
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3S,8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-(1H-indol-6-yl)-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S,8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-(1H-indol-6-yl)-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one?
The IUPAC name of (3S,8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-(1H-indol-6-yl)-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one (CID 162684260) is (3S,8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-(1H-indol-6-yl)-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one.
What is the SMILES notation for (3S,8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-(1H-indol-6-yl)-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one?
The canonical SMILES for (3S,8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-(1H-indol-6-yl)-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one is O=C1C=C(c2c(-n3cnnn3)ccc(Cl)c2F)C[C@H]2CC[C@@H](c3ncc(-c4ccc5cc[nH]c5c4)[nH]3)N12.
What is the InChIKey of (3S,8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-(1H-indol-6-yl)-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one?
The InChIKey is SGOMEIXLTHTTFC-VGSWGCGISA-N. The full InChI is InChI=1S/C26H20ClFN8O/c27-18-4-6-21(35-13-31-33-34-35)24(25(18)28)16-9-17-3-5-22(36(17)23(37)11-16)26-30-12-20(32-26)15-2-1-14-7-8-29-19(14)10-15/h1-2,4,6-8,10-13,17,22,29H,3,5,9H2,(H,30,32)/t17-,22+/m1/s1.
What are the key properties of (3S,8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-(1H-indol-6-yl)-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one?
(3S,8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-(1H-indol-6-yl)-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one has a molecular weight of 514.95 g/mol, XLogP of 4.85, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-(1H-indol-6-yl)-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one is sourced from PubChem (CID 162684260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).