N-[(1R)-1-[4-[2-[(3S)-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]phenyl]ethyl]acetamide

C28H26ClFN8O2 — CID 169058582

IUPACN-[(1R)-1-[4-[2-[(3S)-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]phenyl]ethyl]acetamide
SMILESCC(=O)N[C@H](C)c1ccc(-c2cnc([C@@H]3CCC4CC(c5c(-n6cnnn6)ccc(Cl)c5F)=CC(=O)N43)[nH]2)cc1
InChIInChI=1S/C28H26ClFN8O2/c1-15(33-16(2)39)17-3-5-18(6-4-17)22-13-31-28(34-22)24-9-7-20-11-19(12-25(40)38(20)24)26-23(37-14-32-35-36-37)10-8-21(29)27(26)30/h3-6,8,10,12-15,20,24H,7,9,11H2,1-2H3,(H,31,34)(H,33,39)/t15-,20?,24+/m1/s1
InChIKeyUVCRRKCSIOMXBJ-OYBOJAEASA-N
MW561.02 g/mol
LogP4.56
Rot. Bonds6

About N-[(1R)-1-[4-[2-[(3S)-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]phenyl]ethyl]acetamide

N-[(1R)-1-[4-[2-[(3S)-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]phenyl]ethyl]acetamide (PubChem CID 169058582) has the molecular formula C28H26ClFN8O2 and a molecular weight of 561.02 g/mol. Its IUPAC name is N-[(1R)-1-[4-[2-[(3S)-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]phenyl]ethyl]acetamide.

Molecular Properties

Compound NameN-[(1R)-1-[4-[2-[(3S)-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]phenyl]ethyl]acetamide
PubChem CID169058582
Molecular FormulaC28H26ClFN8O2
Molecular Weight561.02 g/mol
Exact Mass560.19
IUPAC NameN-[(1R)-1-[4-[2-[(3S)-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]phenyl]ethyl]acetamide
SMILESCC(=O)N[C@H](C)c1ccc(-c2cnc([C@@H]3CCC4CC(c5c(-n6cnnn6)ccc(Cl)c5F)=CC(=O)N43)[nH]2)cc1
InChIInChI=1S/C28H26ClFN8O2/c1-15(33-16(2)39)17-3-5-18(6-4-17)22-13-31-28(34-22)24-9-7-20-11-19(12-25(40)38(20)24)26-23(37-14-32-35-36-37)10-8-21(29)27(26)30/h3-6,8,10,12-15,20,24H,7,9,11H2,1-2H3,(H,31,34)(H,33,39)/t15-,20?,24+/m1/s1
InChIKeyUVCRRKCSIOMXBJ-OYBOJAEASA-N
XLogP4.56
TPSA121.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.02
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[(1R)-1-[4-[2-[(3S)-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]phenyl]ethyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[4-[2-[(3S)-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]phenyl]ethyl]acetamide?
The IUPAC name of N-[(1R)-1-[4-[2-[(3S)-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]phenyl]ethyl]acetamide (CID 169058582) is N-[(1R)-1-[4-[2-[(3S)-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]phenyl]ethyl]acetamide.
What is the SMILES notation for N-[(1R)-1-[4-[2-[(3S)-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]phenyl]ethyl]acetamide?
The canonical SMILES for N-[(1R)-1-[4-[2-[(3S)-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]phenyl]ethyl]acetamide is CC(=O)N[C@H](C)c1ccc(-c2cnc([C@@H]3CCC4CC(c5c(-n6cnnn6)ccc(Cl)c5F)=CC(=O)N43)[nH]2)cc1.
What is the InChIKey of N-[(1R)-1-[4-[2-[(3S)-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]phenyl]ethyl]acetamide?
The InChIKey is UVCRRKCSIOMXBJ-OYBOJAEASA-N. The full InChI is InChI=1S/C28H26ClFN8O2/c1-15(33-16(2)39)17-3-5-18(6-4-17)22-13-31-28(34-22)24-9-7-20-11-19(12-25(40)38(20)24)26-23(37-14-32-35-36-37)10-8-21(29)27(26)30/h3-6,8,10,12-15,20,24H,7,9,11H2,1-2H3,(H,31,34)(H,33,39)/t15-,20?,24+/m1/s1.
What are the key properties of N-[(1R)-1-[4-[2-[(3S)-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]phenyl]ethyl]acetamide?
N-[(1R)-1-[4-[2-[(3S)-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]phenyl]ethyl]acetamide has a molecular weight of 561.02 g/mol, XLogP of 4.56, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[4-[2-[(3S)-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]phenyl]ethyl]acetamide is sourced from PubChem (CID 169058582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).