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

C21H16Cl2FN9O — CID 162684220

IUPAC(3S,8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-(5-chloro-1H-pyrazol-4-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(-c4cn[nH]c4Cl)[nH]3)N12
InChIInChI=1S/C21H16Cl2FN9O/c22-13-2-4-15(32-9-27-30-31-32)18(19(13)24)10-5-11-1-3-16(33(11)17(34)6-10)21-25-8-14(28-21)12-7-26-29-20(12)23/h2,4,6-9,11,16H,1,3,5H2,(H,25,28)(H,26,29)/t11-,16+/m1/s1
InChIKeyODPYZUJUVLOFCY-BZNIZROVSA-N
MW500.33 g/mol
LogP3.74
Rot. Bonds4

About (3S,8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-(5-chloro-1H-pyrazol-4-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-(5-chloro-1H-pyrazol-4-yl)-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one (PubChem CID 162684220) has the molecular formula C21H16Cl2FN9O and a molecular weight of 500.33 g/mol. Its IUPAC name is (3S,8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-(5-chloro-1H-pyrazol-4-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-(5-chloro-1H-pyrazol-4-yl)-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one
PubChem CID162684220
Molecular FormulaC21H16Cl2FN9O
Molecular Weight500.33 g/mol
Exact Mass499.08
IUPAC Name(3S,8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-(5-chloro-1H-pyrazol-4-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(-c4cn[nH]c4Cl)[nH]3)N12
InChIInChI=1S/C21H16Cl2FN9O/c22-13-2-4-15(32-9-27-30-31-32)18(19(13)24)10-5-11-1-3-16(33(11)17(34)6-10)21-25-8-14(28-21)12-7-26-29-20(12)23/h2,4,6-9,11,16H,1,3,5H2,(H,25,28)(H,26,29)/t11-,16+/m1/s1
InChIKeyODPYZUJUVLOFCY-BZNIZROVSA-N
XLogP3.74
TPSA121.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.33
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3S,8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-(5-chloro-1H-pyrazol-4-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-(5-chloro-1H-pyrazol-4-yl)-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one (CID 162684220) is (3S,8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-(5-chloro-1H-pyrazol-4-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-(5-chloro-1H-pyrazol-4-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-(5-chloro-1H-pyrazol-4-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(-c4cn[nH]c4Cl)[nH]3)N12.
What is the InChIKey of (3S,8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-(5-chloro-1H-pyrazol-4-yl)-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one?
The InChIKey is ODPYZUJUVLOFCY-BZNIZROVSA-N. The full InChI is InChI=1S/C21H16Cl2FN9O/c22-13-2-4-15(32-9-27-30-31-32)18(19(13)24)10-5-11-1-3-16(33(11)17(34)6-10)21-25-8-14(28-21)12-7-26-29-20(12)23/h2,4,6-9,11,16H,1,3,5H2,(H,25,28)(H,26,29)/t11-,16+/m1/s1.
What are the key properties of (3S,8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-(5-chloro-1H-pyrazol-4-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-(5-chloro-1H-pyrazol-4-yl)-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one has a molecular weight of 500.33 g/mol, XLogP of 3.74, 4 rotatable bonds, 2 hydrogen bond donors, and 7 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-(5-chloro-1H-pyrazol-4-yl)-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one is sourced from PubChem (CID 162684220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).