[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-fluoro-2-pyridinyl]methyl dihydrogen phosphate

C24H20ClF2N8O5P — CID 169058563

IUPAC[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-fluoro-2-pyridinyl]methyl dihydrogen phosphate
SMILESO=C1C=C(c2c(-n3cnnn3)ccc(Cl)c2F)C[C@H]2CC[C@@H](c3ncc(-c4ccnc(COP(=O)(O)O)c4F)[nH]3)N12
InChIInChI=1S/C24H20ClF2N8O5P/c25-15-2-4-18(34-11-30-32-33-34)21(23(15)27)12-7-13-1-3-19(35(13)20(36)8-12)24-29-9-16(31-24)14-5-6-28-17(22(14)26)10-40-41(37,38)39/h2,4-6,8-9,11,13,19H,1,3,7,10H2,(H,29,31)(H2,37,38,39)/t13-,19+/m1/s1
InChIKeyZVQVAMLHDBSHQK-YJYMSZOUSA-N
MW604.90 g/mol
LogP3.51
Rot. Bonds7

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-fluoro-2-pyridinyl]methyl dihydrogen phosphate

[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-fluoro-2-pyridinyl]methyl dihydrogen phosphate (PubChem CID 169058563) has the molecular formula C24H20ClF2N8O5P and a molecular weight of 604.90 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-fluoro-2-pyridinyl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[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-fluoro-2-pyridinyl]methyl dihydrogen phosphate
PubChem CID169058563
Molecular FormulaC24H20ClF2N8O5P
Molecular Weight604.90 g/mol
Exact Mass604.10
IUPAC Name[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-fluoro-2-pyridinyl]methyl dihydrogen phosphate
SMILESO=C1C=C(c2c(-n3cnnn3)ccc(Cl)c2F)C[C@H]2CC[C@@H](c3ncc(-c4ccnc(COP(=O)(O)O)c4F)[nH]3)N12
InChIInChI=1S/C24H20ClF2N8O5P/c25-15-2-4-18(34-11-30-32-33-34)21(23(15)27)12-7-13-1-3-19(35(13)20(36)8-12)24-29-9-16(31-24)14-5-6-28-17(22(14)26)10-40-41(37,38)39/h2,4-6,8-9,11,13,19H,1,3,7,10H2,(H,29,31)(H2,37,38,39)/t13-,19+/m1/s1
InChIKeyZVQVAMLHDBSHQK-YJYMSZOUSA-N
XLogP3.51
TPSA172.24 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.90
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [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-fluoro-2-pyridinyl]methyl dihydrogen phosphate with MolForge

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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-fluoro-2-pyridinyl]methyl dihydrogen phosphate?
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-fluoro-2-pyridinyl]methyl dihydrogen phosphate (CID 169058563) 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-fluoro-2-pyridinyl]methyl dihydrogen phosphate.
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-fluoro-2-pyridinyl]methyl dihydrogen phosphate?
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-fluoro-2-pyridinyl]methyl dihydrogen phosphate is O=C1C=C(c2c(-n3cnnn3)ccc(Cl)c2F)C[C@H]2CC[C@@H](c3ncc(-c4ccnc(COP(=O)(O)O)c4F)[nH]3)N12.
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-fluoro-2-pyridinyl]methyl dihydrogen phosphate?
The InChIKey is ZVQVAMLHDBSHQK-YJYMSZOUSA-N. The full InChI is InChI=1S/C24H20ClF2N8O5P/c25-15-2-4-18(34-11-30-32-33-34)21(23(15)27)12-7-13-1-3-19(35(13)20(36)8-12)24-29-9-16(31-24)14-5-6-28-17(22(14)26)10-40-41(37,38)39/h2,4-6,8-9,11,13,19H,1,3,7,10H2,(H,29,31)(H2,37,38,39)/t13-,19+/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-fluoro-2-pyridinyl]methyl dihydrogen phosphate?
[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-fluoro-2-pyridinyl]methyl dihydrogen phosphate has a molecular weight of 604.90 g/mol, XLogP of 3.51, 7 rotatable bonds, 3 hydrogen bond donors, and 9 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-fluoro-2-pyridinyl]methyl dihydrogen phosphate is sourced from PubChem (CID 169058563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).