methyl N-[(10R,14S)-14-[6-(2,6-difluoro-3-methylphenyl)-2-oxo-1,3-oxazinan-3-yl]-10-methyl-9-oxo-8,17-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate

C31H32F2N4O5 — CID 144528036

About methyl N-[(10R,14S)-14-[6-(2,6-difluoro-3-methylphenyl)-2-oxo-1,3-oxazinan-3-yl]-10-methyl-9-oxo-8,17-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate

methyl N-[(10R,14S)-14-[6-(2,6-difluoro-3-methylphenyl)-2-oxo-1,3-oxazinan-3-yl]-10-methyl-9-oxo-8,17-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate (PubChem CID 144528036) has the molecular formula C31H32F2N4O5 and a molecular weight of 578.62 g/mol. Its IUPAC name is methyl N-[(10R,14S)-14-[6-(2,6-difluoro-3-methylphenyl)-2-oxo-1,3-oxazinan-3-yl]-10-methyl-9-oxo-8,17-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(10R,14S)-14-[6-(2,6-difluoro-3-methylphenyl)-2-oxo-1,3-oxazinan-3-yl]-10-methyl-9-oxo-8,17-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate
• PubChem CID: 144528036
• Molecular Formula: C31H32F2N4O5
• Molecular Weight: 578.62 g/mol
• Exact Mass: 578.23
• IUPAC Name: methyl N-[(10R,14S)-14-[6-(2,6-difluoro-3-methylphenyl)-2-oxo-1,3-oxazinan-3-yl]-10-methyl-9-oxo-8,17-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate
• SMILES: COC(=O)Nc1ccc2c(c1)NC(=O)[C@H](C)CCC[C@H](N1CCC(c3c(F)ccc(C)c3F)OC1=O)c1cncc-2c1
• InChI: InChI=1S/C31H32F2N4O5/c1-17-7-10-23(32)27(28(17)33)26-11-12-37(31(40)42-26)25-6-4-5-18(2)29(38)36-24-14-21(35-30(39)41-3)8-9-22(24)19-13-20(25)16-34-15-19/h7-10,13-16,18,25-26H,4-6,11-12H2,1-3H3,(H,35,39)(H,36,38)/t18-,25+,26?/m1/s1
• InChIKey: LUOKOPKIDMJVFW-LLLOHRSXSA-N
• XLogP: 6.90
• TPSA: 109.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.62
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl N-[(10R,14S)-14-[6-(2,6-difluoro-3-methylphenyl)-2-oxo-1,3-oxazinan-3-yl]-10-methyl-9-oxo-8,17-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate?

The IUPAC name of methyl N-[(10R,14S)-14-[6-(2,6-difluoro-3-methylphenyl)-2-oxo-1,3-oxazinan-3-yl]-10-methyl-9-oxo-8,17-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate (CID 144528036) is methyl N-[(10R,14S)-14-[6-(2,6-difluoro-3-methylphenyl)-2-oxo-1,3-oxazinan-3-yl]-10-methyl-9-oxo-8,17-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate.

What is the SMILES notation for methyl N-[(10R,14S)-14-[6-(2,6-difluoro-3-methylphenyl)-2-oxo-1,3-oxazinan-3-yl]-10-methyl-9-oxo-8,17-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate?

The canonical SMILES for methyl N-[(10R,14S)-14-[6-(2,6-difluoro-3-methylphenyl)-2-oxo-1,3-oxazinan-3-yl]-10-methyl-9-oxo-8,17-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate is COC(=O)Nc1ccc2c(c1)NC(=O)[C@H](C)CCC[C@H](N1CCC(c3c(F)ccc(C)c3F)OC1=O)c1cncc-2c1.

What is the InChIKey of methyl N-[(10R,14S)-14-[6-(2,6-difluoro-3-methylphenyl)-2-oxo-1,3-oxazinan-3-yl]-10-methyl-9-oxo-8,17-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate?

The InChIKey is LUOKOPKIDMJVFW-LLLOHRSXSA-N. The full InChI is InChI=1S/C31H32F2N4O5/c1-17-7-10-23(32)27(28(17)33)26-11-12-37(31(40)42-26)25-6-4-5-18(2)29(38)36-24-14-21(35-30(39)41-3)8-9-22(24)19-13-20(25)16-34-15-19/h7-10,13-16,18,25-26H,4-6,11-12H2,1-3H3,(H,35,39)(H,36,38)/t18-,25+,26?/m1/s1.

What are the key properties of methyl N-[(10R,14S)-14-[6-(2,6-difluoro-3-methylphenyl)-2-oxo-1,3-oxazinan-3-yl]-10-methyl-9-oxo-8,17-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate?

methyl N-[(10R,14S)-14-[6-(2,6-difluoro-3-methylphenyl)-2-oxo-1,3-oxazinan-3-yl]-10-methyl-9-oxo-8,17-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate has a molecular weight of 578.62 g/mol, XLogP of 6.90, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(10R,14S)-14-[6-(2,6-difluoro-3-methylphenyl)-2-oxo-1,3-oxazinan-3-yl]-10-methyl-9-oxo-8,17-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate is sourced from PubChem (CID 144528036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).