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

C24H18ClF2IN8O2 — CID 162681151

IUPAC(3S,8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[4-[3-fluoro-2-(hydroxymethyl)-4-pyridinyl]-5-iodo-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](c3nc(-c4ccnc(CO)c4F)c(I)[nH]3)N12
InChIInChI=1S/C24H18ClF2IN8O2/c25-14-2-4-16(35-10-30-33-34-35)19(21(14)27)11-7-12-1-3-17(36(12)18(38)8-11)24-31-22(23(28)32-24)13-5-6-29-15(9-37)20(13)26/h2,4-6,8,10,12,17,37H,1,3,7,9H2,(H,31,32)/t12-,17+/m1/s1
InChIKeyKGRJGPDAYCNZHP-PXAZEXFGSA-N
MW650.82 g/mol
LogP4.00
Rot. Bonds5

About (3S,8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[4-[3-fluoro-2-(hydroxymethyl)-4-pyridinyl]-5-iodo-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-[4-[3-fluoro-2-(hydroxymethyl)-4-pyridinyl]-5-iodo-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one (PubChem CID 162681151) has the molecular formula C24H18ClF2IN8O2 and a molecular weight of 650.82 g/mol. Its IUPAC name is (3S,8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[4-[3-fluoro-2-(hydroxymethyl)-4-pyridinyl]-5-iodo-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-[4-[3-fluoro-2-(hydroxymethyl)-4-pyridinyl]-5-iodo-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one
PubChem CID162681151
Molecular FormulaC24H18ClF2IN8O2
Molecular Weight650.82 g/mol
Exact Mass650.03
IUPAC Name(3S,8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[4-[3-fluoro-2-(hydroxymethyl)-4-pyridinyl]-5-iodo-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](c3nc(-c4ccnc(CO)c4F)c(I)[nH]3)N12
InChIInChI=1S/C24H18ClF2IN8O2/c25-14-2-4-16(35-10-30-33-34-35)19(21(14)27)11-7-12-1-3-17(36(12)18(38)8-11)24-31-22(23(28)32-24)13-5-6-29-15(9-37)20(13)26/h2,4-6,8,10,12,17,37H,1,3,7,9H2,(H,31,32)/t12-,17+/m1/s1
InChIKeyKGRJGPDAYCNZHP-PXAZEXFGSA-N
XLogP4.00
TPSA125.71 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500650.82
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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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-[4-[3-fluoro-2-(hydroxymethyl)-4-pyridinyl]-5-iodo-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-[4-[3-fluoro-2-(hydroxymethyl)-4-pyridinyl]-5-iodo-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one (CID 162681151) is (3S,8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[4-[3-fluoro-2-(hydroxymethyl)-4-pyridinyl]-5-iodo-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-[4-[3-fluoro-2-(hydroxymethyl)-4-pyridinyl]-5-iodo-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-[4-[3-fluoro-2-(hydroxymethyl)-4-pyridinyl]-5-iodo-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](c3nc(-c4ccnc(CO)c4F)c(I)[nH]3)N12.
What is the InChIKey of (3S,8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[4-[3-fluoro-2-(hydroxymethyl)-4-pyridinyl]-5-iodo-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one?
The InChIKey is KGRJGPDAYCNZHP-PXAZEXFGSA-N. The full InChI is InChI=1S/C24H18ClF2IN8O2/c25-14-2-4-16(35-10-30-33-34-35)19(21(14)27)11-7-12-1-3-17(36(12)18(38)8-11)24-31-22(23(28)32-24)13-5-6-29-15(9-37)20(13)26/h2,4-6,8,10,12,17,37H,1,3,7,9H2,(H,31,32)/t12-,17+/m1/s1.
What are the key properties of (3S,8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[4-[3-fluoro-2-(hydroxymethyl)-4-pyridinyl]-5-iodo-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-[4-[3-fluoro-2-(hydroxymethyl)-4-pyridinyl]-5-iodo-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one has a molecular weight of 650.82 g/mol, XLogP of 4.00, 5 rotatable bonds, 2 hydrogen bond donors, and 8 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-[4-[3-fluoro-2-(hydroxymethyl)-4-pyridinyl]-5-iodo-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one is sourced from PubChem (CID 162681151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).