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

C25H19ClFN9O2 — CID 162684673

IUPAC(3S,8aR)-3-[5-(3-amino-1,2-benzoxazol-5-yl)-1H-imidazol-2-yl]-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one
SMILESNc1noc2ccc(-c3cnc([C@@H]4CC[C@@H]5CC(c6c(-n7cnnn7)ccc(Cl)c6F)=CC(=O)N54)[nH]3)cc12
InChIInChI=1S/C25H19ClFN9O2/c26-16-3-5-18(35-11-30-33-34-35)22(23(16)27)13-7-14-2-4-19(36(14)21(37)9-13)25-29-10-17(31-25)12-1-6-20-15(8-12)24(28)32-38-20/h1,3,5-6,8-11,14,19H,2,4,7H2,(H2,28,32)(H,29,31)/t14-,19+/m1/s1
InChIKeyHHBAIMAWMHWCTB-KUHUBIRLSA-N
MW531.94 g/mol
LogP4.09
Rot. Bonds4

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

(3S,8aR)-3-[5-(3-amino-1,2-benzoxazol-5-yl)-1H-imidazol-2-yl]-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one (PubChem CID 162684673) has the molecular formula C25H19ClFN9O2 and a molecular weight of 531.94 g/mol. Its IUPAC name is (3S,8aR)-3-[5-(3-amino-1,2-benzoxazol-5-yl)-1H-imidazol-2-yl]-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one.

Molecular Properties

Compound Name(3S,8aR)-3-[5-(3-amino-1,2-benzoxazol-5-yl)-1H-imidazol-2-yl]-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one
PubChem CID162684673
Molecular FormulaC25H19ClFN9O2
Molecular Weight531.94 g/mol
Exact Mass531.13
IUPAC Name(3S,8aR)-3-[5-(3-amino-1,2-benzoxazol-5-yl)-1H-imidazol-2-yl]-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one
SMILESNc1noc2ccc(-c3cnc([C@@H]4CC[C@@H]5CC(c6c(-n7cnnn7)ccc(Cl)c6F)=CC(=O)N54)[nH]3)cc12
InChIInChI=1S/C25H19ClFN9O2/c26-16-3-5-18(35-11-30-33-34-35)22(23(16)27)13-7-14-2-4-19(36(14)21(37)9-13)25-29-10-17(31-25)12-1-6-20-15(8-12)24(28)32-38-20/h1,3,5-6,8-11,14,19H,2,4,7H2,(H2,28,32)(H,29,31)/t14-,19+/m1/s1
InChIKeyHHBAIMAWMHWCTB-KUHUBIRLSA-N
XLogP4.09
TPSA144.64 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.94
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (3S,8aR)-3-[5-(3-amino-1,2-benzoxazol-5-yl)-1H-imidazol-2-yl]-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-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,8aR)-3-[5-(3-amino-1,2-benzoxazol-5-yl)-1H-imidazol-2-yl]-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one?
The IUPAC name of (3S,8aR)-3-[5-(3-amino-1,2-benzoxazol-5-yl)-1H-imidazol-2-yl]-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one (CID 162684673) is (3S,8aR)-3-[5-(3-amino-1,2-benzoxazol-5-yl)-1H-imidazol-2-yl]-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one.
What is the SMILES notation for (3S,8aR)-3-[5-(3-amino-1,2-benzoxazol-5-yl)-1H-imidazol-2-yl]-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one?
The canonical SMILES for (3S,8aR)-3-[5-(3-amino-1,2-benzoxazol-5-yl)-1H-imidazol-2-yl]-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one is Nc1noc2ccc(-c3cnc([C@@H]4CC[C@@H]5CC(c6c(-n7cnnn7)ccc(Cl)c6F)=CC(=O)N54)[nH]3)cc12.
What is the InChIKey of (3S,8aR)-3-[5-(3-amino-1,2-benzoxazol-5-yl)-1H-imidazol-2-yl]-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one?
The InChIKey is HHBAIMAWMHWCTB-KUHUBIRLSA-N. The full InChI is InChI=1S/C25H19ClFN9O2/c26-16-3-5-18(35-11-30-33-34-35)22(23(16)27)13-7-14-2-4-19(36(14)21(37)9-13)25-29-10-17(31-25)12-1-6-20-15(8-12)24(28)32-38-20/h1,3,5-6,8-11,14,19H,2,4,7H2,(H2,28,32)(H,29,31)/t14-,19+/m1/s1.
What are the key properties of (3S,8aR)-3-[5-(3-amino-1,2-benzoxazol-5-yl)-1H-imidazol-2-yl]-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one?
(3S,8aR)-3-[5-(3-amino-1,2-benzoxazol-5-yl)-1H-imidazol-2-yl]-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one has a molecular weight of 531.94 g/mol, XLogP of 4.09, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8aR)-3-[5-(3-amino-1,2-benzoxazol-5-yl)-1H-imidazol-2-yl]-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one is sourced from PubChem (CID 162684673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).