methyl N-[(12E,15S)-18-chloro-15-[(6R)-6-(3-chloro-2,6-difluorophenyl)-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

About methyl N-[(12E,15S)-18-chloro-15-[(6R)-6-(3-chloro-2,6-difluorophenyl)-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-[(12E,15S)-18-chloro-15-[(6R)-6-(3-chloro-2,6-difluorophenyl)-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 71260430) has the molecular formula C28H25Cl2F2N5O5 and a molecular weight of 620.44 g/mol. Its IUPAC name is methyl N-[(12E,15S)-18-chloro-15-[(6R)-6-(3-chloro-2,6-difluorophenyl)-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-[(12E,15S)-18-chloro-15-[(6R)-6-(3-chloro-2,6-difluorophenyl)-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	71260430
Molecular Formula	C28H25Cl2F2N5O5
Molecular Weight	620.44 g/mol
Exact Mass	619.12
IUPAC Name	methyl N-[(12E,15S)-18-chloro-15-[(6R)-6-(3-chloro-2,6-difluorophenyl)-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)CC/C=C/C[C@H](N1CC[C@H](c3c(F)ccc(Cl)c3F)OC1=O)c1nc-2c(Cl)[nH]1
InChI	InChI=1S/C28H25Cl2F2N5O5/c1-41-27(39)33-14-7-8-15-18(13-14)34-21(38)6-4-2-3-5-19(26-35-24(15)25(30)36-26)37-12-11-20(42-28(37)40)22-17(31)10-9-16(29)23(22)32/h2-3,7-10,13,19-20H,4-6,11-12H2,1H3,(H,33,39)(H,34,38)(H,35,36)/b3-2+/t19-,20+/m0/s1
InChIKey	AYXFLKXWZHHQPA-VQPVDWPJSA-N
XLogP	7.14
TPSA	125.65 Å²
H-Bond Donors	3
H-Bond Acceptors	6
Rotatable Bonds	3
Heavy Atoms	42
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.44
LogP ≤ 5	7.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of methyl N-[(12E,15S)-18-chloro-15-[(6R)-6-(3-chloro-2,6-difluorophenyl)-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-[(12E,15S)-18-chloro-15-[(6R)-6-(3-chloro-2,6-difluorophenyl)-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 71260430) is methyl N-[(12E,15S)-18-chloro-15-[(6R)-6-(3-chloro-2,6-difluorophenyl)-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-[(12E,15S)-18-chloro-15-[(6R)-6-(3-chloro-2,6-difluorophenyl)-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-[(12E,15S)-18-chloro-15-[(6R)-6-(3-chloro-2,6-difluorophenyl)-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)CC/C=C/C[C@H](N1CC[C@H](c3c(F)ccc(Cl)c3F)OC1=O)c1nc-2c(Cl)[nH]1.

What is the InChIKey of methyl N-[(12E,15S)-18-chloro-15-[(6R)-6-(3-chloro-2,6-difluorophenyl)-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 AYXFLKXWZHHQPA-VQPVDWPJSA-N. The full InChI is InChI=1S/C28H25Cl2F2N5O5/c1-41-27(39)33-14-7-8-15-18(13-14)34-21(38)6-4-2-3-5-19(26-35-24(15)25(30)36-26)37-12-11-20(42-28(37)40)22-17(31)10-9-16(29)23(22)32/h2-3,7-10,13,19-20H,4-6,11-12H2,1H3,(H,33,39)(H,34,38)(H,35,36)/b3-2+/t19-,20+/m0/s1.

What are the key properties of methyl N-[(12E,15S)-18-chloro-15-[(6R)-6-(3-chloro-2,6-difluorophenyl)-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-[(12E,15S)-18-chloro-15-[(6R)-6-(3-chloro-2,6-difluorophenyl)-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 620.44 g/mol, XLogP of 7.14, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(12E,15S)-18-chloro-15-[(6R)-6-(3-chloro-2,6-difluorophenyl)-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 71260430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).