methyl N-[18-chloro-15-[6-(5-chloro-2-fluorophenyl)-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

C28H26Cl2FN5O5 — CID 78055907

About methyl N-[18-chloro-15-[6-(5-chloro-2-fluorophenyl)-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-[18-chloro-15-[6-(5-chloro-2-fluorophenyl)-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 78055907) has the molecular formula C28H26Cl2FN5O5 and a molecular weight of 602.45 g/mol. Its IUPAC name is methyl N-[18-chloro-15-[6-(5-chloro-2-fluorophenyl)-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-[18-chloro-15-[6-(5-chloro-2-fluorophenyl)-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: 78055907
• Molecular Formula: C28H26Cl2FN5O5
• Molecular Weight: 602.45 g/mol
• Exact Mass: 601.13
• IUPAC Name: methyl N-[18-chloro-15-[6-(5-chloro-2-fluorophenyl)-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: COC(=O)Nc1ccc2c(c1)NC(=O)CCC=CCC(N1CCC(c3cc(Cl)ccc3F)OC1=O)c1nc-2c(Cl)[nH]1
• InChI: InChI=1S/C28H26Cl2FN5O5/c1-40-27(38)32-16-8-9-17-20(14-16)33-23(37)6-4-2-3-5-21(26-34-24(17)25(30)35-26)36-12-11-22(41-28(36)39)18-13-15(29)7-10-19(18)31/h2-3,7-10,13-14,21-22H,4-6,11-12H2,1H3,(H,32,38)(H,33,37)(H,34,35)
• InChIKey: BOQQIXUTVGVTIP-UHFFFAOYSA-N
• XLogP: 7.00
• TPSA: 125.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.45
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[18-chloro-15-[6-(5-chloro-2-fluorophenyl)-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-[18-chloro-15-[6-(5-chloro-2-fluorophenyl)-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 78055907) is methyl N-[18-chloro-15-[6-(5-chloro-2-fluorophenyl)-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-[18-chloro-15-[6-(5-chloro-2-fluorophenyl)-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-[18-chloro-15-[6-(5-chloro-2-fluorophenyl)-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 COC(=O)Nc1ccc2c(c1)NC(=O)CCC=CCC(N1CCC(c3cc(Cl)ccc3F)OC1=O)c1nc-2c(Cl)[nH]1.

What is the InChIKey of methyl N-[18-chloro-15-[6-(5-chloro-2-fluorophenyl)-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 BOQQIXUTVGVTIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26Cl2FN5O5/c1-40-27(38)32-16-8-9-17-20(14-16)33-23(37)6-4-2-3-5-21(26-34-24(17)25(30)35-26)36-12-11-22(41-28(36)39)18-13-15(29)7-10-19(18)31/h2-3,7-10,13-14,21-22H,4-6,11-12H2,1H3,(H,32,38)(H,33,37)(H,34,35).

What are the key properties of methyl N-[18-chloro-15-[6-(5-chloro-2-fluorophenyl)-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-[18-chloro-15-[6-(5-chloro-2-fluorophenyl)-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 602.45 g/mol, XLogP of 7.00, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[18-chloro-15-[6-(5-chloro-2-fluorophenyl)-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 78055907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).