methyl 2-[(12E,15S)-18-chloro-15-[6-(3-chloro-2,6-difluorophenyl)-6-deuterio-2-oxo-1,3-oxazinan-3-yl]-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaen-5-yl]acetate

C29H26Cl2F2N4O5 — CID 159250212

About methyl 2-[(12E,15S)-18-chloro-15-[6-(3-chloro-2,6-difluorophenyl)-6-deuterio-2-oxo-1,3-oxazinan-3-yl]-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaen-5-yl]acetate

methyl 2-[(12E,15S)-18-chloro-15-[6-(3-chloro-2,6-difluorophenyl)-6-deuterio-2-oxo-1,3-oxazinan-3-yl]-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaen-5-yl]acetate (PubChem CID 159250212) has the molecular formula C29H26Cl2F2N4O5 and a molecular weight of 620.46 g/mol. Its IUPAC name is methyl 2-[(12E,15S)-18-chloro-15-[6-(3-chloro-2,6-difluorophenyl)-6-deuterio-2-oxo-1,3-oxazinan-3-yl]-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaen-5-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[(12E,15S)-18-chloro-15-[6-(3-chloro-2,6-difluorophenyl)-6-deuterio-2-oxo-1,3-oxazinan-3-yl]-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaen-5-yl]acetate
• PubChem CID: 159250212
• Molecular Formula: C29H26Cl2F2N4O5
• Molecular Weight: 620.46 g/mol
• Exact Mass: 619.13
• IUPAC Name: methyl 2-[(12E,15S)-18-chloro-15-[6-(3-chloro-2,6-difluorophenyl)-6-deuterio-2-oxo-1,3-oxazinan-3-yl]-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaen-5-yl]acetate
• SMILES: [2H]C1(c2c(F)ccc(Cl)c2F)CCN([C@H]2C/C=C/CCC(=O)Nc3cc(CC(=O)OC)ccc3-c3nc2[nH]c3Cl)C(=O)O1
• InChI: InChI=1S/C29H26Cl2F2N4O5/c1-41-23(39)14-15-7-8-16-19(13-15)34-22(38)6-4-2-3-5-20(28-35-26(16)27(31)36-28)37-12-11-21(42-29(37)40)24-18(32)10-9-17(30)25(24)33/h2-3,7-10,13,20-21H,4-6,11-12,14H2,1H3,(H,34,38)(H,35,36)/b3-2+/t20-,21?/m0/s1/i21D
• InChIKey: KVEUZWBYQLSLPF-LFKBIYLSSA-N
• XLogP: 6.68
• TPSA: 113.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.46
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(12E,15S)-18-chloro-15-[6-(3-chloro-2,6-difluorophenyl)-6-deuterio-2-oxo-1,3-oxazinan-3-yl]-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaen-5-yl]acetate?

The IUPAC name of methyl 2-[(12E,15S)-18-chloro-15-[6-(3-chloro-2,6-difluorophenyl)-6-deuterio-2-oxo-1,3-oxazinan-3-yl]-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaen-5-yl]acetate (CID 159250212) is methyl 2-[(12E,15S)-18-chloro-15-[6-(3-chloro-2,6-difluorophenyl)-6-deuterio-2-oxo-1,3-oxazinan-3-yl]-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaen-5-yl]acetate.

What is the SMILES notation for methyl 2-[(12E,15S)-18-chloro-15-[6-(3-chloro-2,6-difluorophenyl)-6-deuterio-2-oxo-1,3-oxazinan-3-yl]-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaen-5-yl]acetate?

The canonical SMILES for methyl 2-[(12E,15S)-18-chloro-15-[6-(3-chloro-2,6-difluorophenyl)-6-deuterio-2-oxo-1,3-oxazinan-3-yl]-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaen-5-yl]acetate is [2H]C1(c2c(F)ccc(Cl)c2F)CCN([C@H]2C/C=C/CCC(=O)Nc3cc(CC(=O)OC)ccc3-c3nc2[nH]c3Cl)C(=O)O1.

What is the InChIKey of methyl 2-[(12E,15S)-18-chloro-15-[6-(3-chloro-2,6-difluorophenyl)-6-deuterio-2-oxo-1,3-oxazinan-3-yl]-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaen-5-yl]acetate?

The InChIKey is KVEUZWBYQLSLPF-LFKBIYLSSA-N. The full InChI is InChI=1S/C29H26Cl2F2N4O5/c1-41-23(39)14-15-7-8-16-19(13-15)34-22(38)6-4-2-3-5-20(28-35-26(16)27(31)36-28)37-12-11-21(42-29(37)40)24-18(32)10-9-17(30)25(24)33/h2-3,7-10,13,20-21H,4-6,11-12,14H2,1H3,(H,34,38)(H,35,36)/b3-2+/t20-,21?/m0/s1/i21D.

What are the key properties of methyl 2-[(12E,15S)-18-chloro-15-[6-(3-chloro-2,6-difluorophenyl)-6-deuterio-2-oxo-1,3-oxazinan-3-yl]-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaen-5-yl]acetate?

methyl 2-[(12E,15S)-18-chloro-15-[6-(3-chloro-2,6-difluorophenyl)-6-deuterio-2-oxo-1,3-oxazinan-3-yl]-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaen-5-yl]acetate has a molecular weight of 620.46 g/mol, XLogP of 6.68, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(12E,15S)-18-chloro-15-[6-(3-chloro-2,6-difluorophenyl)-6-deuterio-2-oxo-1,3-oxazinan-3-yl]-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaen-5-yl]acetate is sourced from PubChem (CID 159250212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).