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]benzamide

C25H20ClFN8O2 — CID 169058593

IUPAC2-[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]benzamide
SMILESNC(=O)c1ccccc1-c1cnc([C@@H]2CCC3CC(c4c(-n5cnnn5)ccc(Cl)c4F)=CC(=O)N32)[nH]1
InChIInChI=1S/C25H20ClFN8O2/c26-17-6-8-19(34-12-30-32-33-34)22(23(17)27)13-9-14-5-7-20(35(14)21(36)10-13)25-29-11-18(31-25)15-3-1-2-4-16(15)24(28)37/h1-4,6,8,10-12,14,20H,5,7,9H2,(H2,28,37)(H,29,31)/t14?,20-/m0/s1
InChIKeyQXRARBXWPVRZJA-LGTGAQBVSA-N
MW518.94 g/mol
LogP3.46
Rot. Bonds5

About 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]benzamide

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]benzamide (PubChem CID 169058593) has the molecular formula C25H20ClFN8O2 and a molecular weight of 518.94 g/mol. Its IUPAC name is 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]benzamide.

Molecular Properties

Compound Name2-[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]benzamide
PubChem CID169058593
Molecular FormulaC25H20ClFN8O2
Molecular Weight518.94 g/mol
Exact Mass518.14
IUPAC Name2-[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]benzamide
SMILESNC(=O)c1ccccc1-c1cnc([C@@H]2CCC3CC(c4c(-n5cnnn5)ccc(Cl)c4F)=CC(=O)N32)[nH]1
InChIInChI=1S/C25H20ClFN8O2/c26-17-6-8-19(34-12-30-32-33-34)22(23(17)27)13-9-14-5-7-20(35(14)21(36)10-13)25-29-11-18(31-25)15-3-1-2-4-16(15)24(28)37/h1-4,6,8,10-12,14,20H,5,7,9H2,(H2,28,37)(H,29,31)/t14?,20-/m0/s1
InChIKeyQXRARBXWPVRZJA-LGTGAQBVSA-N
XLogP3.46
TPSA135.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.94
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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]benzamide?
The IUPAC name of 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]benzamide (CID 169058593) is 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]benzamide.
What is the SMILES notation for 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]benzamide?
The canonical SMILES for 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]benzamide is NC(=O)c1ccccc1-c1cnc([C@@H]2CCC3CC(c4c(-n5cnnn5)ccc(Cl)c4F)=CC(=O)N32)[nH]1.
What is the InChIKey of 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]benzamide?
The InChIKey is QXRARBXWPVRZJA-LGTGAQBVSA-N. The full InChI is InChI=1S/C25H20ClFN8O2/c26-17-6-8-19(34-12-30-32-33-34)22(23(17)27)13-9-14-5-7-20(35(14)21(36)10-13)25-29-11-18(31-25)15-3-1-2-4-16(15)24(28)37/h1-4,6,8,10-12,14,20H,5,7,9H2,(H2,28,37)(H,29,31)/t14?,20-/m0/s1.
What are the key properties of 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]benzamide?
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]benzamide has a molecular weight of 518.94 g/mol, XLogP of 3.46, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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]benzamide is sourced from PubChem (CID 169058593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).