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

C30H29ClF2N6O6 — CID 90208059

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

methyl (9R,14S)-14-[6-(3-chloro-2,6-difluorophenyl)-2-oxo-1,3-oxazinan-3-yl]-17-cyano-5-(methoxycarbonylamino)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaene-9-carboxylate (PubChem CID 90208059) has the molecular formula C30H29ClF2N6O6 and a molecular weight of 643.05 g/mol. Its IUPAC name is methyl (9R,14S)-14-[6-(3-chloro-2,6-difluorophenyl)-2-oxo-1,3-oxazinan-3-yl]-17-cyano-5-(methoxycarbonylamino)-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 (9R,14S)-14-[6-(3-chloro-2,6-difluorophenyl)-2-oxo-1,3-oxazinan-3-yl]-17-cyano-5-(methoxycarbonylamino)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaene-9-carboxylate
• PubChem CID: 90208059
• Molecular Formula: C30H29ClF2N6O6
• Molecular Weight: 643.05 g/mol
• Exact Mass: 642.18
• IUPAC Name: methyl (9R,14S)-14-[6-(3-chloro-2,6-difluorophenyl)-2-oxo-1,3-oxazinan-3-yl]-17-cyano-5-(methoxycarbonylamino)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaene-9-carboxylate
• SMILES: COC(=O)Nc1ccc2c(c1)N[C@@H](C(=O)OC)CCCC[C@H](N1CCC(c3c(F)ccc(Cl)c3F)OC1=O)c1nc(C#N)c-2[nH]1
• InChI: InChI=1S/C30H29ClF2N6O6/c1-43-28(40)19-5-3-4-6-22(39-12-11-23(45-30(39)42)24-18(32)10-9-17(31)25(24)33)27-37-21(14-34)26(38-27)16-8-7-15(13-20(16)36-19)35-29(41)44-2/h7-10,13,19,22-23,36H,3-6,11-12H2,1-2H3,(H,35,41)(H,37,38)/t19-,22+,23?/m1/s1
• InChIKey: ABJWFMTXHIWUJX-BSJAROSPSA-N
• XLogP: 6.21
• TPSA: 158.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.05
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (9R,14S)-14-[6-(3-chloro-2,6-difluorophenyl)-2-oxo-1,3-oxazinan-3-yl]-17-cyano-5-(methoxycarbonylamino)-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 (9R,14S)-14-[6-(3-chloro-2,6-difluorophenyl)-2-oxo-1,3-oxazinan-3-yl]-17-cyano-5-(methoxycarbonylamino)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaene-9-carboxylate (CID 90208059) is methyl (9R,14S)-14-[6-(3-chloro-2,6-difluorophenyl)-2-oxo-1,3-oxazinan-3-yl]-17-cyano-5-(methoxycarbonylamino)-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 (9R,14S)-14-[6-(3-chloro-2,6-difluorophenyl)-2-oxo-1,3-oxazinan-3-yl]-17-cyano-5-(methoxycarbonylamino)-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 (9R,14S)-14-[6-(3-chloro-2,6-difluorophenyl)-2-oxo-1,3-oxazinan-3-yl]-17-cyano-5-(methoxycarbonylamino)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaene-9-carboxylate is COC(=O)Nc1ccc2c(c1)N[C@@H](C(=O)OC)CCCC[C@H](N1CCC(c3c(F)ccc(Cl)c3F)OC1=O)c1nc(C#N)c-2[nH]1.

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

The InChIKey is ABJWFMTXHIWUJX-BSJAROSPSA-N. The full InChI is InChI=1S/C30H29ClF2N6O6/c1-43-28(40)19-5-3-4-6-22(39-12-11-23(45-30(39)42)24-18(32)10-9-17(31)25(24)33)27-37-21(14-34)26(38-27)16-8-7-15(13-20(16)36-19)35-29(41)44-2/h7-10,13,19,22-23,36H,3-6,11-12H2,1-2H3,(H,35,41)(H,37,38)/t19-,22+,23?/m1/s1.

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

methyl (9R,14S)-14-[6-(3-chloro-2,6-difluorophenyl)-2-oxo-1,3-oxazinan-3-yl]-17-cyano-5-(methoxycarbonylamino)-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 643.05 g/mol, XLogP of 6.21, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (9R,14S)-14-[6-(3-chloro-2,6-difluorophenyl)-2-oxo-1,3-oxazinan-3-yl]-17-cyano-5-(methoxycarbonylamino)-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 90208059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).