(3R)-3,8-dimethyl-6-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;1-fluoro-4-methylbenzene

C29H41FN4O4 — CID 143168387

About (3R)-3,8-dimethyl-6-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;1-fluoro-4-methylbenzene

(3R)-3,8-dimethyl-6-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;1-fluoro-4-methylbenzene (PubChem CID 143168387) has the molecular formula C29H41FN4O4 and a molecular weight of 528.67 g/mol. Its IUPAC name is (3R)-3,8-dimethyl-6-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;1-fluoro-4-methylbenzene.

Molecular Properties

• Compound Name: (3R)-3,8-dimethyl-6-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;1-fluoro-4-methylbenzene
• PubChem CID: 143168387
• Molecular Formula: C29H41FN4O4
• Molecular Weight: 528.67 g/mol
• Exact Mass: 528.31
• IUPAC Name: (3R)-3,8-dimethyl-6-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;1-fluoro-4-methylbenzene
• SMILES: CCCC1NC[C@@H](C)Oc2ccccc2CCCNC(=O)CNC(=O)CN(C)C1=O.Cc1ccc(F)cc1
• InChI: InChI=1S/C22H34N4O4.C7H7F/c1-4-8-18-22(29)26(3)15-21(28)25-14-20(27)23-12-7-10-17-9-5-6-11-19(17)30-16(2)13-24-18;1-6-2-4-7(8)5-3-6/h5-6,9,11,16,18,24H,4,7-8,10,12-15H2,1-3H3,(H,23,27)(H,25,28);2-5H,1H3/t16-,18?;/m1./s1
• InChIKey: CTXHRLHUBZCPLF-GPPXSFHXSA-N
• XLogP: 2.98
• TPSA: 99.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.67
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3R)-3,8-dimethyl-6-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;1-fluoro-4-methylbenzene?

The IUPAC name of (3R)-3,8-dimethyl-6-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;1-fluoro-4-methylbenzene (CID 143168387) is (3R)-3,8-dimethyl-6-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;1-fluoro-4-methylbenzene.

What is the SMILES notation for (3R)-3,8-dimethyl-6-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;1-fluoro-4-methylbenzene?

The canonical SMILES for (3R)-3,8-dimethyl-6-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;1-fluoro-4-methylbenzene is CCCC1NC[C@@H](C)Oc2ccccc2CCCNC(=O)CNC(=O)CN(C)C1=O.Cc1ccc(F)cc1.

What is the InChIKey of (3R)-3,8-dimethyl-6-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;1-fluoro-4-methylbenzene?

The InChIKey is CTXHRLHUBZCPLF-GPPXSFHXSA-N. The full InChI is InChI=1S/C22H34N4O4.C7H7F/c1-4-8-18-22(29)26(3)15-21(28)25-14-20(27)23-12-7-10-17-9-5-6-11-19(17)30-16(2)13-24-18;1-6-2-4-7(8)5-3-6/h5-6,9,11,16,18,24H,4,7-8,10,12-15H2,1-3H3,(H,23,27)(H,25,28);2-5H,1H3/t16-,18?;/m1./s1.

What are the key properties of (3R)-3,8-dimethyl-6-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;1-fluoro-4-methylbenzene?

(3R)-3,8-dimethyl-6-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;1-fluoro-4-methylbenzene has a molecular weight of 528.67 g/mol, XLogP of 2.98, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3,8-dimethyl-6-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;1-fluoro-4-methylbenzene is sourced from PubChem (CID 143168387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).