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

C36H47F3N6O7 — CID 44617850

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

1-[[(3S,9R,10S)-16-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 44617850) has the molecular formula C36H47F3N6O7 and a molecular weight of 732.80 g/mol. Its IUPAC name is 1-[[(3S,9R,10S)-16-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[[(3S,9R,10S)-16-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea
• PubChem CID: 44617850
• Molecular Formula: C36H47F3N6O7
• Molecular Weight: 732.80 g/mol
• Exact Mass: 732.35
• IUPAC Name: 1-[[(3S,9R,10S)-16-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea
• SMILES: Cc1noc(C)c1NC(=O)Nc1ccc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@H](CN(C)C(=O)Nc1ccc(C(F)(F)F)cc1)OCCCC[C@H](C)O2
• InChI: InChI=1S/C36H47F3N6O7/c1-21-18-45(22(2)20-46)33(47)29-17-28(40-34(48)42-32-24(4)43-52-25(32)5)14-15-30(29)51-23(3)9-7-8-16-50-31(21)19-44(6)35(49)41-27-12-10-26(11-13-27)36(37,38)39/h10-15,17,21-23,31,46H,7-9,16,18-20H2,1-6H3,(H,41,49)(H2,40,42,48)/t21-,22-,23-,31-/m0/s1
• InChIKey: GHGHRYAYLVHQLP-YEVBJSIWSA-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 1-[[(3S,9R,10S)-16-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea?

The IUPAC name of 1-[[(3S,9R,10S)-16-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea (CID 44617850) is 1-[[(3S,9R,10S)-16-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea.

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

The canonical SMILES for 1-[[(3S,9R,10S)-16-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea is Cc1noc(C)c1NC(=O)Nc1ccc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@H](CN(C)C(=O)Nc1ccc(C(F)(F)F)cc1)OCCCC[C@H](C)O2.

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

The InChIKey is GHGHRYAYLVHQLP-YEVBJSIWSA-N. The full InChI is InChI=1S/C36H47F3N6O7/c1-21-18-45(22(2)20-46)33(47)29-17-28(40-34(48)42-32-24(4)43-52-25(32)5)14-15-30(29)51-23(3)9-7-8-16-50-31(21)19-44(6)35(49)41-27-12-10-26(11-13-27)36(37,38)39/h10-15,17,21-23,31,46H,7-9,16,18-20H2,1-6H3,(H,41,49)(H2,40,42,48)/t21-,22-,23-,31-/m0/s1.

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

1-[[(3S,9R,10S)-16-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea 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 1-[[(3S,9R,10S)-16-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 44617850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).