methyl N-[(12E,15S)-18-chloro-15-[(6R)-6-(3-chlorophenyl)-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-chlorophenyl)-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-chlorophenyl)-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 155530964) has the molecular formula C28H27Cl2N5O5 and a molecular weight of 584.46 g/mol. Its IUPAC name is methyl N-[(12E,15S)-18-chloro-15-[(6R)-6-(3-chlorophenyl)-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-chlorophenyl)-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	155530964
Molecular Formula	C28H27Cl2N5O5
Molecular Weight	584.46 g/mol
Exact Mass	583.14
IUPAC Name	methyl N-[(12E,15S)-18-chloro-15-[(6R)-6-(3-chlorophenyl)-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](c3cccc(Cl)c3)OC1=O)c1nc-2c(Cl)[nH]1
InChI	InChI=1S/C28H27Cl2N5O5/c1-39-27(37)31-18-10-11-19-20(15-18)32-23(36)9-4-2-3-8-21(26-33-24(19)25(30)34-26)35-13-12-22(40-28(35)38)16-6-5-7-17(29)14-16/h2-3,5-7,10-11,14-15,21-22H,4,8-9,12-13H2,1H3,(H,31,37)(H,32,36)(H,33,34)/b3-2+/t21-,22+/m0/s1
InChIKey	ULWKYELGIIBTGV-GJPQJNHISA-N
XLogP	6.87
TPSA	125.65 Å²
H-Bond Donors	3
H-Bond Acceptors	6
Rotatable Bonds	3
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.46
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'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-chlorophenyl)-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-chlorophenyl)-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 155530964) is methyl N-[(12E,15S)-18-chloro-15-[(6R)-6-(3-chlorophenyl)-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-chlorophenyl)-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-chlorophenyl)-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](c3cccc(Cl)c3)OC1=O)c1nc-2c(Cl)[nH]1.

What is the InChIKey of methyl N-[(12E,15S)-18-chloro-15-[(6R)-6-(3-chlorophenyl)-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 ULWKYELGIIBTGV-GJPQJNHISA-N. The full InChI is InChI=1S/C28H27Cl2N5O5/c1-39-27(37)31-18-10-11-19-20(15-18)32-23(36)9-4-2-3-8-21(26-33-24(19)25(30)34-26)35-13-12-22(40-28(35)38)16-6-5-7-17(29)14-16/h2-3,5-7,10-11,14-15,21-22H,4,8-9,12-13H2,1H3,(H,31,37)(H,32,36)(H,33,34)/b3-2+/t21-,22+/m0/s1.

What are the key properties of methyl N-[(12E,15S)-18-chloro-15-[(6R)-6-(3-chlorophenyl)-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-chlorophenyl)-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 584.46 g/mol, XLogP of 6.87, 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-chlorophenyl)-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 155530964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).