N-[2-[2-[(3S,8aS)-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]propanamide

C27H24ClFN8O2 — CID 169058454

IUPACN-[2-[2-[(3S,8aS)-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]propanamide
SMILESCCC(=O)Nc1ccccc1-c1cnc([C@@H]2CC[C@H]3CC(c4c(-n5cnnn5)ccc(Cl)c4F)=CC(=O)N32)[nH]1
InChIInChI=1S/C27H24ClFN8O2/c1-2-23(38)32-19-6-4-3-5-17(19)20-13-30-27(33-20)22-9-7-16-11-15(12-24(39)37(16)22)25-21(36-14-31-34-35-36)10-8-18(28)26(25)29/h3-6,8,10,12-14,16,22H,2,7,9,11H2,1H3,(H,30,33)(H,32,38)/t16-,22-/m0/s1
InChIKeyOODWRUWHQPFWHZ-AOMKIAJQSA-N
MW546.99 g/mol
LogP4.71
Rot. Bonds6

About N-[2-[2-[(3S,8aS)-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]propanamide

N-[2-[2-[(3S,8aS)-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]propanamide (PubChem CID 169058454) has the molecular formula C27H24ClFN8O2 and a molecular weight of 546.99 g/mol. Its IUPAC name is N-[2-[2-[(3S,8aS)-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]propanamide.

Molecular Properties

Compound NameN-[2-[2-[(3S,8aS)-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]propanamide
PubChem CID169058454
Molecular FormulaC27H24ClFN8O2
Molecular Weight546.99 g/mol
Exact Mass546.17
IUPAC NameN-[2-[2-[(3S,8aS)-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]propanamide
SMILESCCC(=O)Nc1ccccc1-c1cnc([C@@H]2CC[C@H]3CC(c4c(-n5cnnn5)ccc(Cl)c4F)=CC(=O)N32)[nH]1
InChIInChI=1S/C27H24ClFN8O2/c1-2-23(38)32-19-6-4-3-5-17(19)20-13-30-27(33-20)22-9-7-16-11-15(12-24(39)37(16)22)25-21(36-14-31-34-35-36)10-8-18(28)26(25)29/h3-6,8,10,12-14,16,22H,2,7,9,11H2,1H3,(H,30,33)(H,32,38)/t16-,22-/m0/s1
InChIKeyOODWRUWHQPFWHZ-AOMKIAJQSA-N
XLogP4.71
TPSA121.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.99
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[2-[2-[(3S,8aS)-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]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[(3S,8aS)-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]propanamide?
The IUPAC name of N-[2-[2-[(3S,8aS)-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]propanamide (CID 169058454) is N-[2-[2-[(3S,8aS)-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]propanamide.
What is the SMILES notation for N-[2-[2-[(3S,8aS)-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]propanamide?
The canonical SMILES for N-[2-[2-[(3S,8aS)-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]propanamide is CCC(=O)Nc1ccccc1-c1cnc([C@@H]2CC[C@H]3CC(c4c(-n5cnnn5)ccc(Cl)c4F)=CC(=O)N32)[nH]1.
What is the InChIKey of N-[2-[2-[(3S,8aS)-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]propanamide?
The InChIKey is OODWRUWHQPFWHZ-AOMKIAJQSA-N. The full InChI is InChI=1S/C27H24ClFN8O2/c1-2-23(38)32-19-6-4-3-5-17(19)20-13-30-27(33-20)22-9-7-16-11-15(12-24(39)37(16)22)25-21(36-14-31-34-35-36)10-8-18(28)26(25)29/h3-6,8,10,12-14,16,22H,2,7,9,11H2,1H3,(H,30,33)(H,32,38)/t16-,22-/m0/s1.
What are the key properties of N-[2-[2-[(3S,8aS)-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]propanamide?
N-[2-[2-[(3S,8aS)-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]propanamide has a molecular weight of 546.99 g/mol, XLogP of 4.71, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[(3S,8aS)-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]propanamide is sourced from PubChem (CID 169058454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).