tert-butyl N-[(1S)-5-fluoro-2-[3-[(6-methyl-5-prop-1-en-2-ylpyrazin-2-yl)methyl]but-3-enyl]-2-propyl-1,3-dihydroinden-1-yl]carbamate

C30H40FN3O2 — CID 139524465

About tert-butyl N-[(1S)-5-fluoro-2-[3-[(6-methyl-5-prop-1-en-2-ylpyrazin-2-yl)methyl]but-3-enyl]-2-propyl-1,3-dihydroinden-1-yl]carbamate

tert-butyl N-[(1S)-5-fluoro-2-[3-[(6-methyl-5-prop-1-en-2-ylpyrazin-2-yl)methyl]but-3-enyl]-2-propyl-1,3-dihydroinden-1-yl]carbamate (PubChem CID 139524465) has the molecular formula C30H40FN3O2 and a molecular weight of 493.67 g/mol. Its IUPAC name is tert-butyl N-[(1S)-5-fluoro-2-[3-[(6-methyl-5-prop-1-en-2-ylpyrazin-2-yl)methyl]but-3-enyl]-2-propyl-1,3-dihydroinden-1-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(1S)-5-fluoro-2-[3-[(6-methyl-5-prop-1-en-2-ylpyrazin-2-yl)methyl]but-3-enyl]-2-propyl-1,3-dihydroinden-1-yl]carbamate
• PubChem CID: 139524465
• Molecular Formula: C30H40FN3O2
• Molecular Weight: 493.67 g/mol
• Exact Mass: 493.31
• IUPAC Name: tert-butyl N-[(1S)-5-fluoro-2-[3-[(6-methyl-5-prop-1-en-2-ylpyrazin-2-yl)methyl]but-3-enyl]-2-propyl-1,3-dihydroinden-1-yl]carbamate
• SMILES: C=C(CCC1(CCC)Cc2cc(F)ccc2[C@H]1NC(=O)OC(C)(C)C)Cc1cnc(C(=C)C)c(C)n1
• InChI: InChI=1S/C30H40FN3O2/c1-9-13-30(14-12-20(4)15-24-18-32-26(19(2)3)21(5)33-24)17-22-16-23(31)10-11-25(22)27(30)34-28(35)36-29(6,7)8/h10-11,16,18,27H,2,4,9,12-15,17H2,1,3,5-8H3,(H,34,35)/t27-,30?/m1/s1
• InChIKey: AASRSDYKJMYSIH-NHQUYOMTSA-N
• XLogP: 7.44
• TPSA: 64.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.67
LogP ≤ 5	7.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-5-fluoro-2-[3-[(6-methyl-5-prop-1-en-2-ylpyrazin-2-yl)methyl]but-3-enyl]-2-propyl-1,3-dihydroinden-1-yl]carbamate?

The IUPAC name of tert-butyl N-[(1S)-5-fluoro-2-[3-[(6-methyl-5-prop-1-en-2-ylpyrazin-2-yl)methyl]but-3-enyl]-2-propyl-1,3-dihydroinden-1-yl]carbamate (CID 139524465) is tert-butyl N-[(1S)-5-fluoro-2-[3-[(6-methyl-5-prop-1-en-2-ylpyrazin-2-yl)methyl]but-3-enyl]-2-propyl-1,3-dihydroinden-1-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(1S)-5-fluoro-2-[3-[(6-methyl-5-prop-1-en-2-ylpyrazin-2-yl)methyl]but-3-enyl]-2-propyl-1,3-dihydroinden-1-yl]carbamate?

The canonical SMILES for tert-butyl N-[(1S)-5-fluoro-2-[3-[(6-methyl-5-prop-1-en-2-ylpyrazin-2-yl)methyl]but-3-enyl]-2-propyl-1,3-dihydroinden-1-yl]carbamate is C=C(CCC1(CCC)Cc2cc(F)ccc2[C@H]1NC(=O)OC(C)(C)C)Cc1cnc(C(=C)C)c(C)n1.

What is the InChIKey of tert-butyl N-[(1S)-5-fluoro-2-[3-[(6-methyl-5-prop-1-en-2-ylpyrazin-2-yl)methyl]but-3-enyl]-2-propyl-1,3-dihydroinden-1-yl]carbamate?

The InChIKey is AASRSDYKJMYSIH-NHQUYOMTSA-N. The full InChI is InChI=1S/C30H40FN3O2/c1-9-13-30(14-12-20(4)15-24-18-32-26(19(2)3)21(5)33-24)17-22-16-23(31)10-11-25(22)27(30)34-28(35)36-29(6,7)8/h10-11,16,18,27H,2,4,9,12-15,17H2,1,3,5-8H3,(H,34,35)/t27-,30?/m1/s1.

What are the key properties of tert-butyl N-[(1S)-5-fluoro-2-[3-[(6-methyl-5-prop-1-en-2-ylpyrazin-2-yl)methyl]but-3-enyl]-2-propyl-1,3-dihydroinden-1-yl]carbamate?

tert-butyl N-[(1S)-5-fluoro-2-[3-[(6-methyl-5-prop-1-en-2-ylpyrazin-2-yl)methyl]but-3-enyl]-2-propyl-1,3-dihydroinden-1-yl]carbamate has a molecular weight of 493.67 g/mol, XLogP of 7.44, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1S)-5-fluoro-2-[3-[(6-methyl-5-prop-1-en-2-ylpyrazin-2-yl)methyl]but-3-enyl]-2-propyl-1,3-dihydroinden-1-yl]carbamate is sourced from PubChem (CID 139524465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).