tert-butyl N-[2-[5-[(3S,5R)-10-fluoro-5-hydroxy-3-methyl-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]pyrimidin-2-yl]propan-2-yl]carbamate;1-(difluoromethoxy)-2-methylbenzene

C31H36F3N5O4 — CID 144859218

About tert-butyl N-[2-[5-[(3S,5R)-10-fluoro-5-hydroxy-3-methyl-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]pyrimidin-2-yl]propan-2-yl]carbamate;1-(difluoromethoxy)-2-methylbenzene

tert-butyl N-[2-[5-[(3S,5R)-10-fluoro-5-hydroxy-3-methyl-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]pyrimidin-2-yl]propan-2-yl]carbamate;1-(difluoromethoxy)-2-methylbenzene (PubChem CID 144859218) has the molecular formula C31H36F3N5O4 and a molecular weight of 599.65 g/mol. Its IUPAC name is tert-butyl N-[2-[5-[(3S,5R)-10-fluoro-5-hydroxy-3-methyl-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]pyrimidin-2-yl]propan-2-yl]carbamate;1-(difluoromethoxy)-2-methylbenzene.

Molecular Properties

• Compound Name: tert-butyl N-[2-[5-[(3S,5R)-10-fluoro-5-hydroxy-3-methyl-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]pyrimidin-2-yl]propan-2-yl]carbamate;1-(difluoromethoxy)-2-methylbenzene
• PubChem CID: 144859218
• Molecular Formula: C31H36F3N5O4
• Molecular Weight: 599.65 g/mol
• Exact Mass: 599.27
• IUPAC Name: tert-butyl N-[2-[5-[(3S,5R)-10-fluoro-5-hydroxy-3-methyl-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]pyrimidin-2-yl]propan-2-yl]carbamate;1-(difluoromethoxy)-2-methylbenzene
• SMILES: C[C@H]1C[C@@H](O)c2nc3cc(F)c(-c4cnc(C(C)(C)NC(=O)OC(C)(C)C)nc4)cn3c21.Cc1ccccc1OC(F)F
• InChI: InChI=1S/C23H28FN5O3.C8H8F2O/c1-12-7-16(30)18-19(12)29-11-14(15(24)8-17(29)27-18)13-9-25-20(26-10-13)23(5,6)28-21(31)32-22(2,3)4;1-6-4-2-3-5-7(6)11-8(9)10/h8-12,16,30H,7H2,1-6H3,(H,28,31);2-5,8H,1H3/t12-,16+;/m0./s1
• InChIKey: LSNNXLLIBMKRFD-CVHDTDHSSA-N
• XLogP: 6.83
• TPSA: 110.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.65
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[5-[(3S,5R)-10-fluoro-5-hydroxy-3-methyl-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]pyrimidin-2-yl]propan-2-yl]carbamate;1-(difluoromethoxy)-2-methylbenzene?

The IUPAC name of tert-butyl N-[2-[5-[(3S,5R)-10-fluoro-5-hydroxy-3-methyl-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]pyrimidin-2-yl]propan-2-yl]carbamate;1-(difluoromethoxy)-2-methylbenzene (CID 144859218) is tert-butyl N-[2-[5-[(3S,5R)-10-fluoro-5-hydroxy-3-methyl-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]pyrimidin-2-yl]propan-2-yl]carbamate;1-(difluoromethoxy)-2-methylbenzene.

What is the SMILES notation for tert-butyl N-[2-[5-[(3S,5R)-10-fluoro-5-hydroxy-3-methyl-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]pyrimidin-2-yl]propan-2-yl]carbamate;1-(difluoromethoxy)-2-methylbenzene?

The canonical SMILES for tert-butyl N-[2-[5-[(3S,5R)-10-fluoro-5-hydroxy-3-methyl-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]pyrimidin-2-yl]propan-2-yl]carbamate;1-(difluoromethoxy)-2-methylbenzene is C[C@H]1C[C@@H](O)c2nc3cc(F)c(-c4cnc(C(C)(C)NC(=O)OC(C)(C)C)nc4)cn3c21.Cc1ccccc1OC(F)F.

What is the InChIKey of tert-butyl N-[2-[5-[(3S,5R)-10-fluoro-5-hydroxy-3-methyl-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]pyrimidin-2-yl]propan-2-yl]carbamate;1-(difluoromethoxy)-2-methylbenzene?

The InChIKey is LSNNXLLIBMKRFD-CVHDTDHSSA-N. The full InChI is InChI=1S/C23H28FN5O3.C8H8F2O/c1-12-7-16(30)18-19(12)29-11-14(15(24)8-17(29)27-18)13-9-25-20(26-10-13)23(5,6)28-21(31)32-22(2,3)4;1-6-4-2-3-5-7(6)11-8(9)10/h8-12,16,30H,7H2,1-6H3,(H,28,31);2-5,8H,1H3/t12-,16+;/m0./s1.

What are the key properties of tert-butyl N-[2-[5-[(3S,5R)-10-fluoro-5-hydroxy-3-methyl-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]pyrimidin-2-yl]propan-2-yl]carbamate;1-(difluoromethoxy)-2-methylbenzene?

tert-butyl N-[2-[5-[(3S,5R)-10-fluoro-5-hydroxy-3-methyl-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]pyrimidin-2-yl]propan-2-yl]carbamate;1-(difluoromethoxy)-2-methylbenzene has a molecular weight of 599.65 g/mol, XLogP of 6.83, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[5-[(3S,5R)-10-fluoro-5-hydroxy-3-methyl-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]pyrimidin-2-yl]propan-2-yl]carbamate;1-(difluoromethoxy)-2-methylbenzene is sourced from PubChem (CID 144859218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).