fluorobenzene;(4S)-4-methyl-7-methylidene-12-(2-methylpropyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-10,13-dione;propane

C32H49FN4O3 — CID 143643028

About fluorobenzene;(4S)-4-methyl-7-methylidene-12-(2-methylpropyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-10,13-dione;propane

fluorobenzene;(4S)-4-methyl-7-methylidene-12-(2-methylpropyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-10,13-dione;propane (PubChem CID 143643028) has the molecular formula C32H49FN4O3 and a molecular weight of 556.77 g/mol. Its IUPAC name is fluorobenzene;(4S)-4-methyl-7-methylidene-12-(2-methylpropyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-10,13-dione;propane.

Molecular Properties

• Compound Name: fluorobenzene;(4S)-4-methyl-7-methylidene-12-(2-methylpropyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-10,13-dione;propane
• PubChem CID: 143643028
• Molecular Formula: C32H49FN4O3
• Molecular Weight: 556.77 g/mol
• Exact Mass: 556.38
• IUPAC Name: fluorobenzene;(4S)-4-methyl-7-methylidene-12-(2-methylpropyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-10,13-dione;propane
• SMILES: C=C1CN[C@@H](C)COc2ccccc2CCCNC(=O)C(CC(C)C)NC(=O)CN1.CCC.Fc1ccccc1
• InChI: InChI=1S/C23H36N4O3.C6H5F.C3H8/c1-16(2)12-20-23(29)24-11-7-9-19-8-5-6-10-21(19)30-15-18(4)25-13-17(3)26-14-22(28)27-20;7-6-4-2-1-3-5-6;1-3-2/h5-6,8,10,16,18,20,25-26H,3,7,9,11-15H2,1-2,4H3,(H,24,29)(H,27,28);1-5H;3H2,1-2H3/t18-,20?;;/m0../s1
• InChIKey: XJUQCHNYZKBOOW-VHUZWAOLSA-N
• XLogP: 4.98
• TPSA: 91.49 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.77
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of fluorobenzene;(4S)-4-methyl-7-methylidene-12-(2-methylpropyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-10,13-dione;propane?

The IUPAC name of fluorobenzene;(4S)-4-methyl-7-methylidene-12-(2-methylpropyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-10,13-dione;propane (CID 143643028) is fluorobenzene;(4S)-4-methyl-7-methylidene-12-(2-methylpropyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-10,13-dione;propane.

What is the SMILES notation for fluorobenzene;(4S)-4-methyl-7-methylidene-12-(2-methylpropyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-10,13-dione;propane?

The canonical SMILES for fluorobenzene;(4S)-4-methyl-7-methylidene-12-(2-methylpropyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-10,13-dione;propane is C=C1CN[C@@H](C)COc2ccccc2CCCNC(=O)C(CC(C)C)NC(=O)CN1.CCC.Fc1ccccc1.

What is the InChIKey of fluorobenzene;(4S)-4-methyl-7-methylidene-12-(2-methylpropyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-10,13-dione;propane?

The InChIKey is XJUQCHNYZKBOOW-VHUZWAOLSA-N. The full InChI is InChI=1S/C23H36N4O3.C6H5F.C3H8/c1-16(2)12-20-23(29)24-11-7-9-19-8-5-6-10-21(19)30-15-18(4)25-13-17(3)26-14-22(28)27-20;7-6-4-2-1-3-5-6;1-3-2/h5-6,8,10,16,18,20,25-26H,3,7,9,11-15H2,1-2,4H3,(H,24,29)(H,27,28);1-5H;3H2,1-2H3/t18-,20?;;/m0../s1.

What are the key properties of fluorobenzene;(4S)-4-methyl-7-methylidene-12-(2-methylpropyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-10,13-dione;propane?

fluorobenzene;(4S)-4-methyl-7-methylidene-12-(2-methylpropyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-10,13-dione;propane has a molecular weight of 556.77 g/mol, XLogP of 4.98, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for fluorobenzene;(4S)-4-methyl-7-methylidene-12-(2-methylpropyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-10,13-dione;propane is sourced from PubChem (CID 143643028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).