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

C25H21ClFN7O2 — CID 162684737

IUPAC(3S)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-(2-methoxyphenyl)-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one
SMILESCOc1ccccc1-c1cnc([C@@H]2CCC3CC(c4c(-n5cnnn5)ccc(Cl)c4F)=CC(=O)N32)[nH]1
InChIInChI=1S/C25H21ClFN7O2/c1-36-21-5-3-2-4-16(21)18-12-28-25(30-18)20-8-6-15-10-14(11-22(35)34(15)20)23-19(33-13-29-31-32-33)9-7-17(26)24(23)27/h2-5,7,9,11-13,15,20H,6,8,10H2,1H3,(H,28,30)/t15?,20-/m0/s1
InChIKeyKQWKVRKABGLNPZ-MBABXSBOSA-N
MW505.94 g/mol
LogP4.37
Rot. Bonds5

About (3S)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-(2-methoxyphenyl)-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-methoxyphenyl)-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one (PubChem CID 162684737) has the molecular formula C25H21ClFN7O2 and a molecular weight of 505.94 g/mol. Its IUPAC name is (3S)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-(2-methoxyphenyl)-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-methoxyphenyl)-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one
PubChem CID162684737
Molecular FormulaC25H21ClFN7O2
Molecular Weight505.94 g/mol
Exact Mass505.14
IUPAC Name(3S)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-(2-methoxyphenyl)-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one
SMILESCOc1ccccc1-c1cnc([C@@H]2CCC3CC(c4c(-n5cnnn5)ccc(Cl)c4F)=CC(=O)N32)[nH]1
InChIInChI=1S/C25H21ClFN7O2/c1-36-21-5-3-2-4-16(21)18-12-28-25(30-18)20-8-6-15-10-14(11-22(35)34(15)20)23-19(33-13-29-31-32-33)9-7-17(26)24(23)27/h2-5,7,9,11-13,15,20H,6,8,10H2,1H3,(H,28,30)/t15?,20-/m0/s1
InChIKeyKQWKVRKABGLNPZ-MBABXSBOSA-N
XLogP4.37
TPSA101.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.94
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3S)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-(2-methoxyphenyl)-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-methoxyphenyl)-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-methoxyphenyl)-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one (CID 162684737) is (3S)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-(2-methoxyphenyl)-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-methoxyphenyl)-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-methoxyphenyl)-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one is COc1ccccc1-c1cnc([C@@H]2CCC3CC(c4c(-n5cnnn5)ccc(Cl)c4F)=CC(=O)N32)[nH]1.
What is the InChIKey of (3S)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-(2-methoxyphenyl)-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one?
The InChIKey is KQWKVRKABGLNPZ-MBABXSBOSA-N. The full InChI is InChI=1S/C25H21ClFN7O2/c1-36-21-5-3-2-4-16(21)18-12-28-25(30-18)20-8-6-15-10-14(11-22(35)34(15)20)23-19(33-13-29-31-32-33)9-7-17(26)24(23)27/h2-5,7,9,11-13,15,20H,6,8,10H2,1H3,(H,28,30)/t15?,20-/m0/s1.
What are the key properties of (3S)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-(2-methoxyphenyl)-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-methoxyphenyl)-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one has a molecular weight of 505.94 g/mol, XLogP of 4.37, 5 rotatable bonds, 1 hydrogen bond donors, and 7 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-methoxyphenyl)-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one is sourced from PubChem (CID 162684737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).