4-[[(3R,9R,12R)-6-ethyl-21-fluoro-3,8,9-trimethyl-7,10,13-trioxo-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-trien-12-yl]methyl]benzenecarboximidamide

C30H41FN6O4 — CID 89114085

About 4-[[(3R,9R,12R)-6-ethyl-21-fluoro-3,8,9-trimethyl-7,10,13-trioxo-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-trien-12-yl]methyl]benzenecarboximidamide

4-[[(3R,9R,12R)-6-ethyl-21-fluoro-3,8,9-trimethyl-7,10,13-trioxo-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-trien-12-yl]methyl]benzenecarboximidamide (PubChem CID 89114085) has the molecular formula C30H41FN6O4 and a molecular weight of 568.69 g/mol. Its IUPAC name is 4-[[(3R,9R,12R)-6-ethyl-21-fluoro-3,8,9-trimethyl-7,10,13-trioxo-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-trien-12-yl]methyl]benzenecarboximidamide.

Molecular Properties

• Compound Name: 4-[[(3R,9R,12R)-6-ethyl-21-fluoro-3,8,9-trimethyl-7,10,13-trioxo-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-trien-12-yl]methyl]benzenecarboximidamide
• PubChem CID: 89114085
• Molecular Formula: C30H41FN6O4
• Molecular Weight: 568.69 g/mol
• Exact Mass: 568.32
• IUPAC Name: 4-[[(3R,9R,12R)-6-ethyl-21-fluoro-3,8,9-trimethyl-7,10,13-trioxo-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-trien-12-yl]methyl]benzenecarboximidamide
• SMILES: [H]/N=C(\N)c1ccc(C[C@H]2NC(=O)[C@@H](C)N(C)C(=O)C(CC)NC[C@@H](C)Oc3cc(F)ccc3CCCNC2=O)cc1
• InChI: InChI=1S/C30H41FN6O4/c1-5-24-30(40)37(4)19(3)28(38)36-25(15-20-8-10-22(11-9-20)27(32)33)29(39)34-14-6-7-21-12-13-23(31)16-26(21)41-18(2)17-35-24/h8-13,16,18-19,24-25,35H,5-7,14-15,17H2,1-4H3,(H3,32,33)(H,34,39)(H,36,38)/t18-,19-,24?,25-/m1/s1
• InChIKey: LNRVRHHIFUTKEB-FGKBVBPSSA-N
• XLogP: 1.88
• TPSA: 149.64 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.69
LogP ≤ 5	1.88
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[(3R,9R,12R)-6-ethyl-21-fluoro-3,8,9-trimethyl-7,10,13-trioxo-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-trien-12-yl]methyl]benzenecarboximidamide?

The IUPAC name of 4-[[(3R,9R,12R)-6-ethyl-21-fluoro-3,8,9-trimethyl-7,10,13-trioxo-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-trien-12-yl]methyl]benzenecarboximidamide (CID 89114085) is 4-[[(3R,9R,12R)-6-ethyl-21-fluoro-3,8,9-trimethyl-7,10,13-trioxo-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-trien-12-yl]methyl]benzenecarboximidamide.

What is the SMILES notation for 4-[[(3R,9R,12R)-6-ethyl-21-fluoro-3,8,9-trimethyl-7,10,13-trioxo-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-trien-12-yl]methyl]benzenecarboximidamide?

The canonical SMILES for 4-[[(3R,9R,12R)-6-ethyl-21-fluoro-3,8,9-trimethyl-7,10,13-trioxo-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-trien-12-yl]methyl]benzenecarboximidamide is [H]/N=C(\N)c1ccc(C[C@H]2NC(=O)[C@@H](C)N(C)C(=O)C(CC)NC[C@@H](C)Oc3cc(F)ccc3CCCNC2=O)cc1.

What is the InChIKey of 4-[[(3R,9R,12R)-6-ethyl-21-fluoro-3,8,9-trimethyl-7,10,13-trioxo-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-trien-12-yl]methyl]benzenecarboximidamide?

The InChIKey is LNRVRHHIFUTKEB-FGKBVBPSSA-N. The full InChI is InChI=1S/C30H41FN6O4/c1-5-24-30(40)37(4)19(3)28(38)36-25(15-20-8-10-22(11-9-20)27(32)33)29(39)34-14-6-7-21-12-13-23(31)16-26(21)41-18(2)17-35-24/h8-13,16,18-19,24-25,35H,5-7,14-15,17H2,1-4H3,(H3,32,33)(H,34,39)(H,36,38)/t18-,19-,24?,25-/m1/s1.

What are the key properties of 4-[[(3R,9R,12R)-6-ethyl-21-fluoro-3,8,9-trimethyl-7,10,13-trioxo-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-trien-12-yl]methyl]benzenecarboximidamide?

4-[[(3R,9R,12R)-6-ethyl-21-fluoro-3,8,9-trimethyl-7,10,13-trioxo-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-trien-12-yl]methyl]benzenecarboximidamide has a molecular weight of 568.69 g/mol, XLogP of 1.88, 4 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(3R,9R,12R)-6-ethyl-21-fluoro-3,8,9-trimethyl-7,10,13-trioxo-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-trien-12-yl]methyl]benzenecarboximidamide is sourced from PubChem (CID 89114085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).