methyl 14-[6-[5-chloro-2-(difluoromethoxy)phenyl]-2-oxo-1,3-oxazinan-3-yl]-5-(methoxycarbonylamino)-17-(methylamino)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaene-9-carboxylate

C31H35ClF2N6O7 — CID 123726036

About methyl 14-[6-[5-chloro-2-(difluoromethoxy)phenyl]-2-oxo-1,3-oxazinan-3-yl]-5-(methoxycarbonylamino)-17-(methylamino)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaene-9-carboxylate

methyl 14-[6-[5-chloro-2-(difluoromethoxy)phenyl]-2-oxo-1,3-oxazinan-3-yl]-5-(methoxycarbonylamino)-17-(methylamino)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaene-9-carboxylate (PubChem CID 123726036) has the molecular formula C31H35ClF2N6O7 and a molecular weight of 677.11 g/mol. Its IUPAC name is methyl 14-[6-[5-chloro-2-(difluoromethoxy)phenyl]-2-oxo-1,3-oxazinan-3-yl]-5-(methoxycarbonylamino)-17-(methylamino)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaene-9-carboxylate.

Molecular Properties

• Compound Name: methyl 14-[6-[5-chloro-2-(difluoromethoxy)phenyl]-2-oxo-1,3-oxazinan-3-yl]-5-(methoxycarbonylamino)-17-(methylamino)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaene-9-carboxylate
• PubChem CID: 123726036
• Molecular Formula: C31H35ClF2N6O7
• Molecular Weight: 677.11 g/mol
• Exact Mass: 676.22
• IUPAC Name: methyl 14-[6-[5-chloro-2-(difluoromethoxy)phenyl]-2-oxo-1,3-oxazinan-3-yl]-5-(methoxycarbonylamino)-17-(methylamino)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaene-9-carboxylate
• SMILES: CNc1nc2[nH]c1-c1ccc(NC(=O)OC)cc1NC(C(=O)OC)CCCCC2N1CCC(c2cc(Cl)ccc2OC(F)F)OC1=O
• InChI: InChI=1S/C31H35ClF2N6O7/c1-35-27-25-18-10-9-17(36-30(42)45-3)15-21(18)37-20(28(41)44-2)6-4-5-7-22(26(38-25)39-27)40-13-12-24(47-31(40)43)19-14-16(32)8-11-23(19)46-29(33)34/h8-11,14-15,20,22,24,29,35,37H,4-7,12-13H2,1-3H3,(H,36,42)(H,38,39)
• InChIKey: IJXKQZWJZHIUIY-UHFFFAOYSA-N
• XLogP: 6.70
• TPSA: 156.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.11
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 14-[6-[5-chloro-2-(difluoromethoxy)phenyl]-2-oxo-1,3-oxazinan-3-yl]-5-(methoxycarbonylamino)-17-(methylamino)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaene-9-carboxylate?

The IUPAC name of methyl 14-[6-[5-chloro-2-(difluoromethoxy)phenyl]-2-oxo-1,3-oxazinan-3-yl]-5-(methoxycarbonylamino)-17-(methylamino)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaene-9-carboxylate (CID 123726036) is methyl 14-[6-[5-chloro-2-(difluoromethoxy)phenyl]-2-oxo-1,3-oxazinan-3-yl]-5-(methoxycarbonylamino)-17-(methylamino)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaene-9-carboxylate.

What is the SMILES notation for methyl 14-[6-[5-chloro-2-(difluoromethoxy)phenyl]-2-oxo-1,3-oxazinan-3-yl]-5-(methoxycarbonylamino)-17-(methylamino)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaene-9-carboxylate?

The canonical SMILES for methyl 14-[6-[5-chloro-2-(difluoromethoxy)phenyl]-2-oxo-1,3-oxazinan-3-yl]-5-(methoxycarbonylamino)-17-(methylamino)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaene-9-carboxylate is CNc1nc2[nH]c1-c1ccc(NC(=O)OC)cc1NC(C(=O)OC)CCCCC2N1CCC(c2cc(Cl)ccc2OC(F)F)OC1=O.

What is the InChIKey of methyl 14-[6-[5-chloro-2-(difluoromethoxy)phenyl]-2-oxo-1,3-oxazinan-3-yl]-5-(methoxycarbonylamino)-17-(methylamino)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaene-9-carboxylate?

The InChIKey is IJXKQZWJZHIUIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35ClF2N6O7/c1-35-27-25-18-10-9-17(36-30(42)45-3)15-21(18)37-20(28(41)44-2)6-4-5-7-22(26(38-25)39-27)40-13-12-24(47-31(40)43)19-14-16(32)8-11-23(19)46-29(33)34/h8-11,14-15,20,22,24,29,35,37H,4-7,12-13H2,1-3H3,(H,36,42)(H,38,39).

What are the key properties of methyl 14-[6-[5-chloro-2-(difluoromethoxy)phenyl]-2-oxo-1,3-oxazinan-3-yl]-5-(methoxycarbonylamino)-17-(methylamino)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaene-9-carboxylate?

methyl 14-[6-[5-chloro-2-(difluoromethoxy)phenyl]-2-oxo-1,3-oxazinan-3-yl]-5-(methoxycarbonylamino)-17-(methylamino)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaene-9-carboxylate has a molecular weight of 677.11 g/mol, XLogP of 6.70, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 14-[6-[5-chloro-2-(difluoromethoxy)phenyl]-2-oxo-1,3-oxazinan-3-yl]-5-(methoxycarbonylamino)-17-(methylamino)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaene-9-carboxylate is sourced from PubChem (CID 123726036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).