(3S)-N-[2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]quinoxalin-6-yl]-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxamide

C32H36ClFN8O3Si — CID 175846648

About (3S)-N-[2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]quinoxalin-6-yl]-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxamide

(3S)-N-[2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]quinoxalin-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 175846648) has the molecular formula C32H36ClFN8O3Si and a molecular weight of 663.23 g/mol. Its IUPAC name is (3S)-N-[2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]quinoxalin-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)-N-[2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]quinoxalin-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: 175846648
• Molecular Formula: C32H36ClFN8O3Si
• Molecular Weight: 663.23 g/mol
• Exact Mass: 662.24
• IUPAC Name: (3S)-N-[2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]quinoxalin-6-yl]-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxamide
• SMILES: C[C@H](O[Si](C)(C)C(C)(C)C)c1cnc2cc(NC(=O)[C@@H]3CCC4CC(c5c(-n6cnnn6)ccc(Cl)c5F)=CC(=O)N43)ccc2n1
• InChI: InChI=1S/C32H36ClFN8O3Si/c1-18(45-46(5,6)32(2,3)4)25-16-35-24-15-20(7-10-23(24)38-25)37-31(44)27-11-8-21-13-19(14-28(43)42(21)27)29-26(41-17-36-39-40-41)12-9-22(33)30(29)34/h7,9-10,12,14-18,21,27H,8,11,13H2,1-6H3,(H,37,44)/t18-,21?,27-/m0/s1
• InChIKey: WSAHQJPCVDVTPY-IEMVXBPASA-N
• XLogP: 6.27
• TPSA: 128.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.23
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]quinoxalin-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)-N-[2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]quinoxalin-6-yl]-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxamide (CID 175846648) is (3S)-N-[2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]quinoxalin-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)-N-[2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]quinoxalin-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)-N-[2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]quinoxalin-6-yl]-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxamide is C[C@H](O[Si](C)(C)C(C)(C)C)c1cnc2cc(NC(=O)[C@@H]3CCC4CC(c5c(-n6cnnn6)ccc(Cl)c5F)=CC(=O)N43)ccc2n1.

What is the InChIKey of (3S)-N-[2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]quinoxalin-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 WSAHQJPCVDVTPY-IEMVXBPASA-N. The full InChI is InChI=1S/C32H36ClFN8O3Si/c1-18(45-46(5,6)32(2,3)4)25-16-35-24-15-20(7-10-23(24)38-25)37-31(44)27-11-8-21-13-19(14-28(43)42(21)27)29-26(41-17-36-39-40-41)12-9-22(33)30(29)34/h7,9-10,12,14-18,21,27H,8,11,13H2,1-6H3,(H,37,44)/t18-,21?,27-/m0/s1.

What are the key properties of (3S)-N-[2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]quinoxalin-6-yl]-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxamide?

(3S)-N-[2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]quinoxalin-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 663.23 g/mol, XLogP of 6.27, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]quinoxalin-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 175846648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).