3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[[(3R,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[4-(trifluoromethyl)phenyl]carbamoylamino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methylurea

C36H47F3N6O7 — CID 44619091

About 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[[(3R,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[4-(trifluoromethyl)phenyl]carbamoylamino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methylurea

3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[[(3R,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[4-(trifluoromethyl)phenyl]carbamoylamino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methylurea (PubChem CID 44619091) has the molecular formula C36H47F3N6O7 and a molecular weight of 732.80 g/mol. Its IUPAC name is 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[[(3R,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[4-(trifluoromethyl)phenyl]carbamoylamino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methylurea.

Molecular Properties

• Compound Name: 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[[(3R,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[4-(trifluoromethyl)phenyl]carbamoylamino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methylurea
• PubChem CID: 44619091
• Molecular Formula: C36H47F3N6O7
• Molecular Weight: 732.80 g/mol
• Exact Mass: 732.35
• IUPAC Name: 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[[(3R,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[4-(trifluoromethyl)phenyl]carbamoylamino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methylurea
• SMILES: Cc1noc(C)c1NC(=O)N(C)C[C@@H]1OCCCC[C@@H](C)Oc2ccc(NC(=O)Nc3ccc(C(F)(F)F)cc3)cc2C(=O)N([C@H](C)CO)C[C@H]1C
• InChI: InChI=1S/C36H47F3N6O7/c1-21-18-45(22(2)20-46)33(47)29-17-28(41-34(48)40-27-12-10-26(11-13-27)36(37,38)39)14-15-30(29)51-23(3)9-7-8-16-50-31(21)19-44(6)35(49)42-32-24(4)43-52-25(32)5/h10-15,17,21-23,31,46H,7-9,16,18-20H2,1-6H3,(H,42,49)(H2,40,41,48)/t21-,22-,23-,31+/m1/s1
• InChIKey: MPHMSISMIKXLKX-BVISUOFCSA-N
• XLogP: 6.91
• TPSA: 158.50 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	732.80
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[[(3R,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[4-(trifluoromethyl)phenyl]carbamoylamino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methylurea?

The IUPAC name of 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[[(3R,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[4-(trifluoromethyl)phenyl]carbamoylamino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methylurea (CID 44619091) is 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[[(3R,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[4-(trifluoromethyl)phenyl]carbamoylamino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methylurea.

What is the SMILES notation for 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[[(3R,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[4-(trifluoromethyl)phenyl]carbamoylamino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methylurea?

The canonical SMILES for 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[[(3R,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[4-(trifluoromethyl)phenyl]carbamoylamino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methylurea is Cc1noc(C)c1NC(=O)N(C)C[C@@H]1OCCCC[C@@H](C)Oc2ccc(NC(=O)Nc3ccc(C(F)(F)F)cc3)cc2C(=O)N([C@H](C)CO)C[C@H]1C.

What is the InChIKey of 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[[(3R,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[4-(trifluoromethyl)phenyl]carbamoylamino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methylurea?

The InChIKey is MPHMSISMIKXLKX-BVISUOFCSA-N. The full InChI is InChI=1S/C36H47F3N6O7/c1-21-18-45(22(2)20-46)33(47)29-17-28(41-34(48)40-27-12-10-26(11-13-27)36(37,38)39)14-15-30(29)51-23(3)9-7-8-16-50-31(21)19-44(6)35(49)42-32-24(4)43-52-25(32)5/h10-15,17,21-23,31,46H,7-9,16,18-20H2,1-6H3,(H,42,49)(H2,40,41,48)/t21-,22-,23-,31+/m1/s1.

What are the key properties of 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[[(3R,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[4-(trifluoromethyl)phenyl]carbamoylamino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methylurea?

3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[[(3R,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[4-(trifluoromethyl)phenyl]carbamoylamino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methylurea has a molecular weight of 732.80 g/mol, XLogP of 6.91, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[[(3R,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[4-(trifluoromethyl)phenyl]carbamoylamino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methylurea is sourced from PubChem (CID 44619091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).