(3S,8aS)-N-(3-amino-1,2-benzoxazol-6-yl)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxamide

C23H18ClFN8O3 — CID 175846629

IUPAC(3S,8aS)-N-(3-amino-1,2-benzoxazol-6-yl)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxamide
SMILESNc1noc2cc(NC(=O)[C@@H]3CC[C@H]4CC(c5c(-n6cnnn6)ccc(Cl)c5F)=CC(=O)N43)ccc12
InChIInChI=1S/C23H18ClFN8O3/c24-15-4-6-16(32-10-27-30-31-32)20(21(15)25)11-7-13-2-5-17(33(13)19(34)8-11)23(35)28-12-1-3-14-18(9-12)36-29-22(14)26/h1,3-4,6,8-10,13,17H,2,5,7H2,(H2,26,29)(H,28,35)/t13-,17-/m0/s1
InChIKeyGAWGZWHPQOGRRM-GUYCJALGSA-N
MW508.90 g/mol
LogP2.96
Rot. Bonds4

About (3S,8aS)-N-(3-amino-1,2-benzoxazol-6-yl)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxamide

(3S,8aS)-N-(3-amino-1,2-benzoxazol-6-yl)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxamide (PubChem CID 175846629) has the molecular formula C23H18ClFN8O3 and a molecular weight of 508.90 g/mol. Its IUPAC name is (3S,8aS)-N-(3-amino-1,2-benzoxazol-6-yl)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxamide.

Molecular Properties

Compound Name(3S,8aS)-N-(3-amino-1,2-benzoxazol-6-yl)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxamide
PubChem CID175846629
Molecular FormulaC23H18ClFN8O3
Molecular Weight508.90 g/mol
Exact Mass508.12
IUPAC Name(3S,8aS)-N-(3-amino-1,2-benzoxazol-6-yl)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxamide
SMILESNc1noc2cc(NC(=O)[C@@H]3CC[C@H]4CC(c5c(-n6cnnn6)ccc(Cl)c5F)=CC(=O)N43)ccc12
InChIInChI=1S/C23H18ClFN8O3/c24-15-4-6-16(32-10-27-30-31-32)20(21(15)25)11-7-13-2-5-17(33(13)19(34)8-11)23(35)28-12-1-3-14-18(9-12)36-29-22(14)26/h1,3-4,6,8-10,13,17H,2,5,7H2,(H2,26,29)(H,28,35)/t13-,17-/m0/s1
InChIKeyGAWGZWHPQOGRRM-GUYCJALGSA-N
XLogP2.96
TPSA145.06 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.90
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (3S,8aS)-N-(3-amino-1,2-benzoxazol-6-yl)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,8aS)-N-(3-amino-1,2-benzoxazol-6-yl)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxamide?
The IUPAC name of (3S,8aS)-N-(3-amino-1,2-benzoxazol-6-yl)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxamide (CID 175846629) is (3S,8aS)-N-(3-amino-1,2-benzoxazol-6-yl)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxamide.
What is the SMILES notation for (3S,8aS)-N-(3-amino-1,2-benzoxazol-6-yl)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxamide?
The canonical SMILES for (3S,8aS)-N-(3-amino-1,2-benzoxazol-6-yl)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxamide is Nc1noc2cc(NC(=O)[C@@H]3CC[C@H]4CC(c5c(-n6cnnn6)ccc(Cl)c5F)=CC(=O)N43)ccc12.
What is the InChIKey of (3S,8aS)-N-(3-amino-1,2-benzoxazol-6-yl)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxamide?
The InChIKey is GAWGZWHPQOGRRM-GUYCJALGSA-N. The full InChI is InChI=1S/C23H18ClFN8O3/c24-15-4-6-16(32-10-27-30-31-32)20(21(15)25)11-7-13-2-5-17(33(13)19(34)8-11)23(35)28-12-1-3-14-18(9-12)36-29-22(14)26/h1,3-4,6,8-10,13,17H,2,5,7H2,(H2,26,29)(H,28,35)/t13-,17-/m0/s1.
What are the key properties of (3S,8aS)-N-(3-amino-1,2-benzoxazol-6-yl)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxamide?
(3S,8aS)-N-(3-amino-1,2-benzoxazol-6-yl)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxamide has a molecular weight of 508.90 g/mol, XLogP of 2.96, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8aS)-N-(3-amino-1,2-benzoxazol-6-yl)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxamide is sourced from PubChem (CID 175846629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).