methyl N-[(14S)-14-[(6R)-6-(3-chloro-2,6-difluorophenyl)-2-oxo-1,3-oxazinan-3-yl]-4-methyl-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2,6,15-tetraen-5-yl]carbamate

C28H30ClF2N5O5 — CID 138526457

About methyl N-[(14S)-14-[(6R)-6-(3-chloro-2,6-difluorophenyl)-2-oxo-1,3-oxazinan-3-yl]-4-methyl-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2,6,15-tetraen-5-yl]carbamate

methyl N-[(14S)-14-[(6R)-6-(3-chloro-2,6-difluorophenyl)-2-oxo-1,3-oxazinan-3-yl]-4-methyl-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2,6,15-tetraen-5-yl]carbamate (PubChem CID 138526457) has the molecular formula C28H30ClF2N5O5 and a molecular weight of 590.03 g/mol. Its IUPAC name is methyl N-[(14S)-14-[(6R)-6-(3-chloro-2,6-difluorophenyl)-2-oxo-1,3-oxazinan-3-yl]-4-methyl-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2,6,15-tetraen-5-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(14S)-14-[(6R)-6-(3-chloro-2,6-difluorophenyl)-2-oxo-1,3-oxazinan-3-yl]-4-methyl-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2,6,15-tetraen-5-yl]carbamate
• PubChem CID: 138526457
• Molecular Formula: C28H30ClF2N5O5
• Molecular Weight: 590.03 g/mol
• Exact Mass: 589.19
• IUPAC Name: methyl N-[(14S)-14-[(6R)-6-(3-chloro-2,6-difluorophenyl)-2-oxo-1,3-oxazinan-3-yl]-4-methyl-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2,6,15-tetraen-5-yl]carbamate
• SMILES: COC(=O)NC1C=C2NC(=O)CCCC[C@H](N3CC[C@H](c4c(F)ccc(Cl)c4F)OC3=O)c3ncc([nH]3)C2=CC1C
• InChI: InChI=1S/C28H30ClF2N5O5/c1-14-11-15-19(12-18(14)35-27(38)40-2)33-23(37)6-4-3-5-21(26-32-13-20(15)34-26)36-10-9-22(41-28(36)39)24-17(30)8-7-16(29)25(24)31/h7-8,11-14,18,21-22H,3-6,9-10H2,1-2H3,(H,32,34)(H,33,37)(H,35,38)/t14?,18?,21-,22+/m0/s1
• InChIKey: GHIAXNHDGXZTCD-ULRUQMGYSA-N
• XLogP: 5.30
• 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	590.03
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	3
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 N-[(14S)-14-[(6R)-6-(3-chloro-2,6-difluorophenyl)-2-oxo-1,3-oxazinan-3-yl]-4-methyl-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2,6,15-tetraen-5-yl]carbamate?

The IUPAC name of methyl N-[(14S)-14-[(6R)-6-(3-chloro-2,6-difluorophenyl)-2-oxo-1,3-oxazinan-3-yl]-4-methyl-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2,6,15-tetraen-5-yl]carbamate (CID 138526457) is methyl N-[(14S)-14-[(6R)-6-(3-chloro-2,6-difluorophenyl)-2-oxo-1,3-oxazinan-3-yl]-4-methyl-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2,6,15-tetraen-5-yl]carbamate.

What is the SMILES notation for methyl N-[(14S)-14-[(6R)-6-(3-chloro-2,6-difluorophenyl)-2-oxo-1,3-oxazinan-3-yl]-4-methyl-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2,6,15-tetraen-5-yl]carbamate?

The canonical SMILES for methyl N-[(14S)-14-[(6R)-6-(3-chloro-2,6-difluorophenyl)-2-oxo-1,3-oxazinan-3-yl]-4-methyl-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2,6,15-tetraen-5-yl]carbamate is COC(=O)NC1C=C2NC(=O)CCCC[C@H](N3CC[C@H](c4c(F)ccc(Cl)c4F)OC3=O)c3ncc([nH]3)C2=CC1C.

What is the InChIKey of methyl N-[(14S)-14-[(6R)-6-(3-chloro-2,6-difluorophenyl)-2-oxo-1,3-oxazinan-3-yl]-4-methyl-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2,6,15-tetraen-5-yl]carbamate?

The InChIKey is GHIAXNHDGXZTCD-ULRUQMGYSA-N. The full InChI is InChI=1S/C28H30ClF2N5O5/c1-14-11-15-19(12-18(14)35-27(38)40-2)33-23(37)6-4-3-5-21(26-32-13-20(15)34-26)36-10-9-22(41-28(36)39)24-17(30)8-7-16(29)25(24)31/h7-8,11-14,18,21-22H,3-6,9-10H2,1-2H3,(H,32,34)(H,33,37)(H,35,38)/t14?,18?,21-,22+/m0/s1.

What are the key properties of methyl N-[(14S)-14-[(6R)-6-(3-chloro-2,6-difluorophenyl)-2-oxo-1,3-oxazinan-3-yl]-4-methyl-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2,6,15-tetraen-5-yl]carbamate?

methyl N-[(14S)-14-[(6R)-6-(3-chloro-2,6-difluorophenyl)-2-oxo-1,3-oxazinan-3-yl]-4-methyl-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2,6,15-tetraen-5-yl]carbamate has a molecular weight of 590.03 g/mol, XLogP of 5.30, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(14S)-14-[(6R)-6-(3-chloro-2,6-difluorophenyl)-2-oxo-1,3-oxazinan-3-yl]-4-methyl-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2,6,15-tetraen-5-yl]carbamate is sourced from PubChem (CID 138526457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).