1-[[(8S,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methyl-3-[2-(trifluoromethyl)phenyl]urea

C24H33F3N6O4 — CID 44505003

About 1-[[(8S,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methyl-3-[2-(trifluoromethyl)phenyl]urea

1-[[(8S,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methyl-3-[2-(trifluoromethyl)phenyl]urea (PubChem CID 44505003) has the molecular formula C24H33F3N6O4 and a molecular weight of 526.56 g/mol. Its IUPAC name is 1-[[(8S,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methyl-3-[2-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[[(8S,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methyl-3-[2-(trifluoromethyl)phenyl]urea
• PubChem CID: 44505003
• Molecular Formula: C24H33F3N6O4
• Molecular Weight: 526.56 g/mol
• Exact Mass: 526.25
• IUPAC Name: 1-[[(8S,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methyl-3-[2-(trifluoromethyl)phenyl]urea
• SMILES: C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)Nc2ccccc2C(F)(F)F)OCc2cnnn2CCCC1=O
• InChI: InChI=1S/C24H33F3N6O4/c1-16-12-32(17(2)14-34)22(35)9-6-10-33-18(11-28-30-33)15-37-21(16)13-31(3)23(36)29-20-8-5-4-7-19(20)24(25,26)27/h4-5,7-8,11,16-17,21,34H,6,9-10,12-15H2,1-3H3,(H,29,36)/t16-,17+,21-/m0/s1
• InChIKey: MTUQQJRKJJVDPI-FVJLSDCUSA-N
• XLogP: 2.99
• TPSA: 112.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.56
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[[(8S,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methyl-3-[2-(trifluoromethyl)phenyl]urea?

The IUPAC name of 1-[[(8S,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methyl-3-[2-(trifluoromethyl)phenyl]urea (CID 44505003) is 1-[[(8S,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methyl-3-[2-(trifluoromethyl)phenyl]urea.

What is the SMILES notation for 1-[[(8S,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methyl-3-[2-(trifluoromethyl)phenyl]urea?

The canonical SMILES for 1-[[(8S,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methyl-3-[2-(trifluoromethyl)phenyl]urea is C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)Nc2ccccc2C(F)(F)F)OCc2cnnn2CCCC1=O.

What is the InChIKey of 1-[[(8S,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methyl-3-[2-(trifluoromethyl)phenyl]urea?

The InChIKey is MTUQQJRKJJVDPI-FVJLSDCUSA-N. The full InChI is InChI=1S/C24H33F3N6O4/c1-16-12-32(17(2)14-34)22(35)9-6-10-33-18(11-28-30-33)15-37-21(16)13-31(3)23(36)29-20-8-5-4-7-19(20)24(25,26)27/h4-5,7-8,11,16-17,21,34H,6,9-10,12-15H2,1-3H3,(H,29,36)/t16-,17+,21-/m0/s1.

What are the key properties of 1-[[(8S,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methyl-3-[2-(trifluoromethyl)phenyl]urea?

1-[[(8S,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methyl-3-[2-(trifluoromethyl)phenyl]urea has a molecular weight of 526.56 g/mol, XLogP of 2.99, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[(8S,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methyl-3-[2-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 44505003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).