4-[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]-3-fluorobenzamide

C25H19ClF2N8O2 — CID 169058543

IUPAC4-[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]-3-fluorobenzamide
SMILESNC(=O)c1ccc(-c2cnc([C@@H]3CC[C@@H]4CC(c5c(-n6cnnn6)ccc(Cl)c5F)=CC(=O)N43)[nH]2)c(F)c1
InChIInChI=1S/C25H19ClF2N8O2/c26-16-4-6-19(35-11-31-33-34-35)22(23(16)28)13-7-14-2-5-20(36(14)21(37)9-13)25-30-10-18(32-25)15-3-1-12(24(29)38)8-17(15)27/h1,3-4,6,8-11,14,20H,2,5,7H2,(H2,29,38)(H,30,32)/t14-,20+/m1/s1
InChIKeyWNLGVIFWASWXSX-VLIAUNLRSA-N
MW536.93 g/mol
LogP3.60
Rot. Bonds5

About 4-[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]-3-fluorobenzamide

4-[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]-3-fluorobenzamide (PubChem CID 169058543) has the molecular formula C25H19ClF2N8O2 and a molecular weight of 536.93 g/mol. Its IUPAC name is 4-[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]-3-fluorobenzamide.

Molecular Properties

Compound Name4-[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]-3-fluorobenzamide
PubChem CID169058543
Molecular FormulaC25H19ClF2N8O2
Molecular Weight536.93 g/mol
Exact Mass536.13
IUPAC Name4-[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]-3-fluorobenzamide
SMILESNC(=O)c1ccc(-c2cnc([C@@H]3CC[C@@H]4CC(c5c(-n6cnnn6)ccc(Cl)c5F)=CC(=O)N43)[nH]2)c(F)c1
InChIInChI=1S/C25H19ClF2N8O2/c26-16-4-6-19(35-11-31-33-34-35)22(23(16)28)13-7-14-2-5-20(36(14)21(37)9-13)25-30-10-18(32-25)15-3-1-12(24(29)38)8-17(15)27/h1,3-4,6,8-11,14,20H,2,5,7H2,(H2,29,38)(H,30,32)/t14-,20+/m1/s1
InChIKeyWNLGVIFWASWXSX-VLIAUNLRSA-N
XLogP3.60
TPSA135.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.93
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[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]-3-fluorobenzamide?
The IUPAC name of 4-[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]-3-fluorobenzamide (CID 169058543) is 4-[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]-3-fluorobenzamide.
What is the SMILES notation for 4-[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]-3-fluorobenzamide?
The canonical SMILES for 4-[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]-3-fluorobenzamide is NC(=O)c1ccc(-c2cnc([C@@H]3CC[C@@H]4CC(c5c(-n6cnnn6)ccc(Cl)c5F)=CC(=O)N43)[nH]2)c(F)c1.
What is the InChIKey of 4-[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]-3-fluorobenzamide?
The InChIKey is WNLGVIFWASWXSX-VLIAUNLRSA-N. The full InChI is InChI=1S/C25H19ClF2N8O2/c26-16-4-6-19(35-11-31-33-34-35)22(23(16)28)13-7-14-2-5-20(36(14)21(37)9-13)25-30-10-18(32-25)15-3-1-12(24(29)38)8-17(15)27/h1,3-4,6,8-11,14,20H,2,5,7H2,(H2,29,38)(H,30,32)/t14-,20+/m1/s1.
What are the key properties of 4-[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]-3-fluorobenzamide?
4-[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]-3-fluorobenzamide has a molecular weight of 536.93 g/mol, XLogP of 3.60, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[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]-3-fluorobenzamide is sourced from PubChem (CID 169058543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).