(3S,8aS)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-(1-methyl-1,2,4-triazol-3-yl)-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one

C21H18ClFN10O — CID 169058458

IUPAC(3S,8aS)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-(1-methyl-1,2,4-triazol-3-yl)-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one
SMILESCn1cnc(-c2cnc([C@@H]3CC[C@H]4CC(c5c(-n6cnnn6)ccc(Cl)c5F)=CC(=O)N43)[nH]2)n1
InChIInChI=1S/C21H18ClFN10O/c1-31-9-25-20(28-31)14-8-24-21(27-14)16-4-2-12-6-11(7-17(34)33(12)16)18-15(32-10-26-29-30-32)5-3-13(22)19(18)23/h3,5,7-10,12,16H,2,4,6H2,1H3,(H,24,27)/t12-,16-/m0/s1
InChIKeyGFVNAFDLDJXASJ-LRDDRELGSA-N
MW480.90 g/mol
LogP2.49
Rot. Bonds4

About (3S,8aS)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-(1-methyl-1,2,4-triazol-3-yl)-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one

(3S,8aS)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-(1-methyl-1,2,4-triazol-3-yl)-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one (PubChem CID 169058458) has the molecular formula C21H18ClFN10O and a molecular weight of 480.90 g/mol. Its IUPAC name is (3S,8aS)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-(1-methyl-1,2,4-triazol-3-yl)-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one.

Molecular Properties

Compound Name(3S,8aS)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-(1-methyl-1,2,4-triazol-3-yl)-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one
PubChem CID169058458
Molecular FormulaC21H18ClFN10O
Molecular Weight480.90 g/mol
Exact Mass480.13
IUPAC Name(3S,8aS)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-(1-methyl-1,2,4-triazol-3-yl)-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one
SMILESCn1cnc(-c2cnc([C@@H]3CC[C@H]4CC(c5c(-n6cnnn6)ccc(Cl)c5F)=CC(=O)N43)[nH]2)n1
InChIInChI=1S/C21H18ClFN10O/c1-31-9-25-20(28-31)14-8-24-21(27-14)16-4-2-12-6-11(7-17(34)33(12)16)18-15(32-10-26-29-30-32)5-3-13(22)19(18)23/h3,5,7-10,12,16H,2,4,6H2,1H3,(H,24,27)/t12-,16-/m0/s1
InChIKeyGFVNAFDLDJXASJ-LRDDRELGSA-N
XLogP2.49
TPSA123.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.90
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (3S,8aS)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-(1-methyl-1,2,4-triazol-3-yl)-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one with MolForge

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Related Compounds

(8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-(4-chloro-1H-pyrazol-5-yl)-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one
CID 162684710
(3S)-3-[5-(2-aminophenyl)-1H-imidazol-2-yl]-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one
CID 162684158
(3S)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-[2-(methylamino)-3-pyridinyl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one
CID 162684559
(3S,8aR)-3-[5-(2-amino-3-chloro-4-pyridinyl)-1H-imidazol-2-yl]-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one
CID 169058450
N-[2-[2-[(3S,8aS)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]phenyl]acetamide
CID 169058478
(3S,8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-(1H-indazol-4-yl)-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one
CID 169058564
(3S,8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-[5-(hydroxymethyl)-1,3-thiazol-2-yl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one
CID 162684704
6-[2-[(3S,8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]-5-fluoro-1,4-dihydro-3,1-benzoxazin-2-one
CID 169058511
2-[2-[(3S)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]-N-methylbenzamide
CID 162684086
(3S)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-[3-fluoro-2-(methoxymethyl)-4-pyridinyl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one
CID 162684617
(3S,8aR)-3-[5-(3H-benzimidazol-5-yl)-1H-imidazol-2-yl]-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one
CID 169082536
(3S)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-[3-chloro-2-(hydroxymethyl)-4-pyridinyl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one
CID 169428993

Frequently Asked Questions

What is the IUPAC name of (3S,8aS)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-(1-methyl-1,2,4-triazol-3-yl)-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one?
The IUPAC name of (3S,8aS)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-(1-methyl-1,2,4-triazol-3-yl)-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one (CID 169058458) is (3S,8aS)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-(1-methyl-1,2,4-triazol-3-yl)-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one.
What is the SMILES notation for (3S,8aS)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-(1-methyl-1,2,4-triazol-3-yl)-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one?
The canonical SMILES for (3S,8aS)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-(1-methyl-1,2,4-triazol-3-yl)-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one is Cn1cnc(-c2cnc([C@@H]3CC[C@H]4CC(c5c(-n6cnnn6)ccc(Cl)c5F)=CC(=O)N43)[nH]2)n1.
What is the InChIKey of (3S,8aS)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-(1-methyl-1,2,4-triazol-3-yl)-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one?
The InChIKey is GFVNAFDLDJXASJ-LRDDRELGSA-N. The full InChI is InChI=1S/C21H18ClFN10O/c1-31-9-25-20(28-31)14-8-24-21(27-14)16-4-2-12-6-11(7-17(34)33(12)16)18-15(32-10-26-29-30-32)5-3-13(22)19(18)23/h3,5,7-10,12,16H,2,4,6H2,1H3,(H,24,27)/t12-,16-/m0/s1.
What are the key properties of (3S,8aS)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-(1-methyl-1,2,4-triazol-3-yl)-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one?
(3S,8aS)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-(1-methyl-1,2,4-triazol-3-yl)-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one has a molecular weight of 480.90 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8aS)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-(1-methyl-1,2,4-triazol-3-yl)-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one is sourced from PubChem (CID 169058458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).