methyl N-[(12E,15S)-18-chloro-15-[(6R)-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]carbamate

C28H25Cl2F2N5O5 — CID 155553801

About methyl N-[(12E,15S)-18-chloro-15-[(6R)-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]carbamate

methyl N-[(12E,15S)-18-chloro-15-[(6R)-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]carbamate (PubChem CID 155553801) has the molecular formula C28H25Cl2F2N5O5 and a molecular weight of 621.45 g/mol. Its IUPAC name is methyl N-[(12E,15S)-18-chloro-15-[(6R)-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]carbamate.

Molecular Properties

• Compound Name: methyl N-[(12E,15S)-18-chloro-15-[(6R)-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]carbamate
• PubChem CID: 155553801
• Molecular Formula: C28H25Cl2F2N5O5
• Molecular Weight: 621.45 g/mol
• Exact Mass: 620.13
• IUPAC Name: methyl N-[(12E,15S)-18-chloro-15-[(6R)-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]carbamate
• SMILES: [2H][C@]1(c2c(F)ccc(Cl)c2F)CCN([C@H]2C/C=C/CCC(=O)Nc3cc(NC(=O)OC)ccc3-c3nc2[nH]c3Cl)C(=O)O1
• InChI: InChI=1S/C28H25Cl2F2N5O5/c1-41-27(39)33-14-7-8-15-18(13-14)34-21(38)6-4-2-3-5-19(26-35-24(15)25(30)36-26)37-12-11-20(42-28(37)40)22-17(31)10-9-16(29)23(22)32/h2-3,7-10,13,19-20H,4-6,11-12H2,1H3,(H,33,39)(H,34,38)(H,35,36)/b3-2+/t19-,20+/m0/s1/i20D
• InChIKey: AYXFLKXWZHHQPA-VJCXLJATSA-N
• XLogP: 7.14
• TPSA: 125.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.45
LogP ≤ 5	7.14
H-Bond Donors ≤ 5	3
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 N-[(12E,15S)-18-chloro-15-[(6R)-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]carbamate?

The IUPAC name of methyl N-[(12E,15S)-18-chloro-15-[(6R)-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]carbamate (CID 155553801) is methyl N-[(12E,15S)-18-chloro-15-[(6R)-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]carbamate.

What is the SMILES notation for methyl N-[(12E,15S)-18-chloro-15-[(6R)-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]carbamate?

The canonical SMILES for methyl N-[(12E,15S)-18-chloro-15-[(6R)-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]carbamate is [2H][C@]1(c2c(F)ccc(Cl)c2F)CCN([C@H]2C/C=C/CCC(=O)Nc3cc(NC(=O)OC)ccc3-c3nc2[nH]c3Cl)C(=O)O1.

What is the InChIKey of methyl N-[(12E,15S)-18-chloro-15-[(6R)-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]carbamate?

The InChIKey is AYXFLKXWZHHQPA-VJCXLJATSA-N. The full InChI is InChI=1S/C28H25Cl2F2N5O5/c1-41-27(39)33-14-7-8-15-18(13-14)34-21(38)6-4-2-3-5-19(26-35-24(15)25(30)36-26)37-12-11-20(42-28(37)40)22-17(31)10-9-16(29)23(22)32/h2-3,7-10,13,19-20H,4-6,11-12H2,1H3,(H,33,39)(H,34,38)(H,35,36)/b3-2+/t19-,20+/m0/s1/i20D.

What are the key properties of methyl N-[(12E,15S)-18-chloro-15-[(6R)-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]carbamate?

methyl N-[(12E,15S)-18-chloro-15-[(6R)-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]carbamate has a molecular weight of 621.45 g/mol, XLogP of 7.14, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(12E,15S)-18-chloro-15-[(6R)-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]carbamate is sourced from PubChem (CID 155553801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).