methyl N-[(12E,15S)-15-[(6R)-6-[5-chloro-2-(difluoromethoxy)phenyl]-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-hexaen-5-yl]carbamate

C29H28ClF2N5O6 — CID 71260445

IUPACmethyl N-[(12E,15S)-15-[(6R)-6-[5-chloro-2-(difluoromethoxy)phenyl]-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-hexaen-5-yl]carbamate
SMILESCOC(=O)Nc1ccc2c(c1)NC(=O)CC/C=C/C[C@H](N1CC[C@H](c3cc(Cl)ccc3OC(F)F)OC1=O)c1ncc-2[nH]1
InChIInChI=1S/C29H28ClF2N5O6/c1-41-28(39)34-17-8-9-18-20(14-17)35-25(38)6-4-2-3-5-22(26-33-15-21(18)36-26)37-12-11-24(43-29(37)40)19-13-16(30)7-10-23(19)42-27(31)32/h2-3,7-10,13-15,22,24,27H,4-6,11-12H2,1H3,(H,33,36)(H,34,39)(H,35,38)/b3-2+/t22-,24+/m0/s1
InChIKeyFRJQYBHNFZRSQW-FRKXHHAISA-N
MW616.02 g/mol
LogP6.81
Rot. Bonds5

About methyl N-[(12E,15S)-15-[(6R)-6-[5-chloro-2-(difluoromethoxy)phenyl]-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-hexaen-5-yl]carbamate

methyl N-[(12E,15S)-15-[(6R)-6-[5-chloro-2-(difluoromethoxy)phenyl]-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-hexaen-5-yl]carbamate (PubChem CID 71260445) has the molecular formula C29H28ClF2N5O6 and a molecular weight of 616.02 g/mol. Its IUPAC name is methyl N-[(12E,15S)-15-[(6R)-6-[5-chloro-2-(difluoromethoxy)phenyl]-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-hexaen-5-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(12E,15S)-15-[(6R)-6-[5-chloro-2-(difluoromethoxy)phenyl]-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-hexaen-5-yl]carbamate
PubChem CID71260445
Molecular FormulaC29H28ClF2N5O6
Molecular Weight616.02 g/mol
Exact Mass615.17
IUPAC Namemethyl N-[(12E,15S)-15-[(6R)-6-[5-chloro-2-(difluoromethoxy)phenyl]-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-hexaen-5-yl]carbamate
SMILESCOC(=O)Nc1ccc2c(c1)NC(=O)CC/C=C/C[C@H](N1CC[C@H](c3cc(Cl)ccc3OC(F)F)OC1=O)c1ncc-2[nH]1
InChIInChI=1S/C29H28ClF2N5O6/c1-41-28(39)34-17-8-9-18-20(14-17)35-25(38)6-4-2-3-5-22(26-33-15-21(18)36-26)37-12-11-24(43-29(37)40)19-13-16(30)7-10-23(19)42-27(31)32/h2-3,7-10,13-15,22,24,27H,4-6,11-12H2,1H3,(H,33,36)(H,34,39)(H,35,38)/b3-2+/t22-,24+/m0/s1
InChIKeyFRJQYBHNFZRSQW-FRKXHHAISA-N
XLogP6.81
TPSA134.88 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.02
LogP ≤ 56.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl N-[(12E,15S)-15-[(6R)-6-[5-chloro-2-(difluoromethoxy)phenyl]-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-hexaen-5-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(12E,15S)-15-[(6R)-6-[5-chloro-2-(difluoromethoxy)phenyl]-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-hexaen-5-yl]carbamate?
The IUPAC name of methyl N-[(12E,15S)-15-[(6R)-6-[5-chloro-2-(difluoromethoxy)phenyl]-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-hexaen-5-yl]carbamate (CID 71260445) is methyl N-[(12E,15S)-15-[(6R)-6-[5-chloro-2-(difluoromethoxy)phenyl]-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-hexaen-5-yl]carbamate.
What is the SMILES notation for methyl N-[(12E,15S)-15-[(6R)-6-[5-chloro-2-(difluoromethoxy)phenyl]-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-hexaen-5-yl]carbamate?
The canonical SMILES for methyl N-[(12E,15S)-15-[(6R)-6-[5-chloro-2-(difluoromethoxy)phenyl]-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-hexaen-5-yl]carbamate is COC(=O)Nc1ccc2c(c1)NC(=O)CC/C=C/C[C@H](N1CC[C@H](c3cc(Cl)ccc3OC(F)F)OC1=O)c1ncc-2[nH]1.
What is the InChIKey of methyl N-[(12E,15S)-15-[(6R)-6-[5-chloro-2-(difluoromethoxy)phenyl]-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-hexaen-5-yl]carbamate?
The InChIKey is FRJQYBHNFZRSQW-FRKXHHAISA-N. The full InChI is InChI=1S/C29H28ClF2N5O6/c1-41-28(39)34-17-8-9-18-20(14-17)35-25(38)6-4-2-3-5-22(26-33-15-21(18)36-26)37-12-11-24(43-29(37)40)19-13-16(30)7-10-23(19)42-27(31)32/h2-3,7-10,13-15,22,24,27H,4-6,11-12H2,1H3,(H,33,36)(H,34,39)(H,35,38)/b3-2+/t22-,24+/m0/s1.
What are the key properties of methyl N-[(12E,15S)-15-[(6R)-6-[5-chloro-2-(difluoromethoxy)phenyl]-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-hexaen-5-yl]carbamate?
methyl N-[(12E,15S)-15-[(6R)-6-[5-chloro-2-(difluoromethoxy)phenyl]-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-hexaen-5-yl]carbamate has a molecular weight of 616.02 g/mol, XLogP of 6.81, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(12E,15S)-15-[(6R)-6-[5-chloro-2-(difluoromethoxy)phenyl]-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-hexaen-5-yl]carbamate is sourced from PubChem (CID 71260445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).