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

C25H22ClFN8O3 — CID 162684518

IUPAC(3S)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-[2-(2-hydroxyethoxy)-4-pyridinyl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one
SMILESO=C1C=C(c2c(-n3cnnn3)ccc(Cl)c2F)CC2CC[C@@H](c3ncc(-c4ccnc(OCCO)c4)[nH]3)N12
InChIInChI=1S/C25H22ClFN8O3/c26-17-2-4-19(34-13-30-32-33-34)23(24(17)27)15-9-16-1-3-20(35(16)22(37)11-15)25-29-12-18(31-25)14-5-6-28-21(10-14)38-8-7-36/h2,4-6,10-13,16,20,36H,1,3,7-9H2,(H,29,31)/t16?,20-/m0/s1
InChIKeyBRKYUTUGJWHISZ-FZCLLLDFSA-N
MW536.96 g/mol
LogP3.13
Rot. Bonds7

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

(3S)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-[2-(2-hydroxyethoxy)-4-pyridinyl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one (PubChem CID 162684518) has the molecular formula C25H22ClFN8O3 and a molecular weight of 536.96 g/mol. Its IUPAC name is (3S)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-[2-(2-hydroxyethoxy)-4-pyridinyl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one.

Molecular Properties

Compound Name(3S)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-[2-(2-hydroxyethoxy)-4-pyridinyl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one
PubChem CID162684518
Molecular FormulaC25H22ClFN8O3
Molecular Weight536.96 g/mol
Exact Mass536.15
IUPAC Name(3S)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-[2-(2-hydroxyethoxy)-4-pyridinyl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one
SMILESO=C1C=C(c2c(-n3cnnn3)ccc(Cl)c2F)CC2CC[C@@H](c3ncc(-c4ccnc(OCCO)c4)[nH]3)N12
InChIInChI=1S/C25H22ClFN8O3/c26-17-2-4-19(34-13-30-32-33-34)23(24(17)27)15-9-16-1-3-20(35(16)22(37)11-15)25-29-12-18(31-25)14-5-6-28-21(10-14)38-8-7-36/h2,4-6,10-13,16,20,36H,1,3,7-9H2,(H,29,31)/t16?,20-/m0/s1
InChIKeyBRKYUTUGJWHISZ-FZCLLLDFSA-N
XLogP3.13
TPSA134.94 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.96
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (3S)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-[2-(2-hydroxyethoxy)-4-pyridinyl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-[2-(2-hydroxyethoxy)-4-pyridinyl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one?
The IUPAC name of (3S)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-[2-(2-hydroxyethoxy)-4-pyridinyl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one (CID 162684518) is (3S)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-[2-(2-hydroxyethoxy)-4-pyridinyl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one.
What is the SMILES notation for (3S)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-[2-(2-hydroxyethoxy)-4-pyridinyl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one?
The canonical SMILES for (3S)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-[2-(2-hydroxyethoxy)-4-pyridinyl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one is O=C1C=C(c2c(-n3cnnn3)ccc(Cl)c2F)CC2CC[C@@H](c3ncc(-c4ccnc(OCCO)c4)[nH]3)N12.
What is the InChIKey of (3S)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-[2-(2-hydroxyethoxy)-4-pyridinyl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one?
The InChIKey is BRKYUTUGJWHISZ-FZCLLLDFSA-N. The full InChI is InChI=1S/C25H22ClFN8O3/c26-17-2-4-19(34-13-30-32-33-34)23(24(17)27)15-9-16-1-3-20(35(16)22(37)11-15)25-29-12-18(31-25)14-5-6-28-21(10-14)38-8-7-36/h2,4-6,10-13,16,20,36H,1,3,7-9H2,(H,29,31)/t16?,20-/m0/s1.
What are the key properties of (3S)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-[2-(2-hydroxyethoxy)-4-pyridinyl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one?
(3S)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-[2-(2-hydroxyethoxy)-4-pyridinyl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one has a molecular weight of 536.96 g/mol, XLogP of 3.13, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-[2-(2-hydroxyethoxy)-4-pyridinyl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one is sourced from PubChem (CID 162684518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).