methyl 2-[(14S)-14-[(6R)-6-(3-chloro-2,6-difluorophenyl)-2-oxo-1,3-oxazinan-3-yl]-10,10-difluoro-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]acetate

C28H25ClF4N4O5 — CID 148536551

About methyl 2-[(14S)-14-[(6R)-6-(3-chloro-2,6-difluorophenyl)-2-oxo-1,3-oxazinan-3-yl]-10,10-difluoro-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]acetate

methyl 2-[(14S)-14-[(6R)-6-(3-chloro-2,6-difluorophenyl)-2-oxo-1,3-oxazinan-3-yl]-10,10-difluoro-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]acetate (PubChem CID 148536551) has the molecular formula C28H25ClF4N4O5 and a molecular weight of 608.98 g/mol. Its IUPAC name is methyl 2-[(14S)-14-[(6R)-6-(3-chloro-2,6-difluorophenyl)-2-oxo-1,3-oxazinan-3-yl]-10,10-difluoro-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[(14S)-14-[(6R)-6-(3-chloro-2,6-difluorophenyl)-2-oxo-1,3-oxazinan-3-yl]-10,10-difluoro-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]acetate
• PubChem CID: 148536551
• Molecular Formula: C28H25ClF4N4O5
• Molecular Weight: 608.98 g/mol
• Exact Mass: 608.14
• IUPAC Name: methyl 2-[(14S)-14-[(6R)-6-(3-chloro-2,6-difluorophenyl)-2-oxo-1,3-oxazinan-3-yl]-10,10-difluoro-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]acetate
• SMILES: COC(=O)Cc1ccc2c(c1)NC(=O)C(F)(F)CCC[C@H](N1CC[C@H](c3c(F)ccc(Cl)c3F)OC1=O)c1ncc-2[nH]1
• InChI: InChI=1S/C28H25ClF4N4O5/c1-41-22(38)12-14-4-5-15-18(11-14)36-26(39)28(32,33)9-2-3-20(25-34-13-19(15)35-25)37-10-8-21(42-27(37)40)23-17(30)7-6-16(29)24(23)31/h4-7,11,13,20-21H,2-3,8-10,12H2,1H3,(H,34,35)(H,36,39)/t20-,21+/m0/s1
• InChIKey: MRIHUQNSRMAJKQ-LEWJYISDSA-N
• XLogP: 6.11
• 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	608.98
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(14S)-14-[(6R)-6-(3-chloro-2,6-difluorophenyl)-2-oxo-1,3-oxazinan-3-yl]-10,10-difluoro-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]acetate?

The IUPAC name of methyl 2-[(14S)-14-[(6R)-6-(3-chloro-2,6-difluorophenyl)-2-oxo-1,3-oxazinan-3-yl]-10,10-difluoro-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]acetate (CID 148536551) is methyl 2-[(14S)-14-[(6R)-6-(3-chloro-2,6-difluorophenyl)-2-oxo-1,3-oxazinan-3-yl]-10,10-difluoro-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]acetate.

What is the SMILES notation for methyl 2-[(14S)-14-[(6R)-6-(3-chloro-2,6-difluorophenyl)-2-oxo-1,3-oxazinan-3-yl]-10,10-difluoro-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]acetate?

The canonical SMILES for methyl 2-[(14S)-14-[(6R)-6-(3-chloro-2,6-difluorophenyl)-2-oxo-1,3-oxazinan-3-yl]-10,10-difluoro-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]acetate is COC(=O)Cc1ccc2c(c1)NC(=O)C(F)(F)CCC[C@H](N1CC[C@H](c3c(F)ccc(Cl)c3F)OC1=O)c1ncc-2[nH]1.

What is the InChIKey of methyl 2-[(14S)-14-[(6R)-6-(3-chloro-2,6-difluorophenyl)-2-oxo-1,3-oxazinan-3-yl]-10,10-difluoro-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]acetate?

The InChIKey is MRIHUQNSRMAJKQ-LEWJYISDSA-N. The full InChI is InChI=1S/C28H25ClF4N4O5/c1-41-22(38)12-14-4-5-15-18(11-14)36-26(39)28(32,33)9-2-3-20(25-34-13-19(15)35-25)37-10-8-21(42-27(37)40)23-17(30)7-6-16(29)24(23)31/h4-7,11,13,20-21H,2-3,8-10,12H2,1H3,(H,34,35)(H,36,39)/t20-,21+/m0/s1.

What are the key properties of methyl 2-[(14S)-14-[(6R)-6-(3-chloro-2,6-difluorophenyl)-2-oxo-1,3-oxazinan-3-yl]-10,10-difluoro-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]acetate?

methyl 2-[(14S)-14-[(6R)-6-(3-chloro-2,6-difluorophenyl)-2-oxo-1,3-oxazinan-3-yl]-10,10-difluoro-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]acetate has a molecular weight of 608.98 g/mol, XLogP of 6.11, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(14S)-14-[(6R)-6-(3-chloro-2,6-difluorophenyl)-2-oxo-1,3-oxazinan-3-yl]-10,10-difluoro-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]acetate is sourced from PubChem (CID 148536551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).