methyl N-[(12E,15S)-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-hexaen-5-yl]carbamate

C28H26ClF2N5O5 — CID 71260451

IUPACmethyl N-[(12E,15S)-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-hexaen-5-yl]carbamate
SMILESCOC(=O)Nc1ccc2c(c1)NC(=O)CC/C=C/C[C@H](N1CC[C@H](c3c(F)ccc(Cl)c3F)OC1=O)c1ncc-2[nH]1
InChIInChI=1S/C28H26ClF2N5O5/c1-40-27(38)33-15-7-8-16-19(13-15)34-23(37)6-4-2-3-5-21(26-32-14-20(16)35-26)36-12-11-22(41-28(36)39)24-18(30)10-9-17(29)25(24)31/h2-3,7-10,13-14,21-22H,4-6,11-12H2,1H3,(H,32,35)(H,33,38)(H,34,37)/b3-2+/t21-,22+/m0/s1
InChIKeyGRTZLJHHWOFUNI-GJPQJNHISA-N
MW586.00 g/mol
LogP6.49
Rot. Bonds3

About methyl N-[(12E,15S)-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-hexaen-5-yl]carbamate

methyl N-[(12E,15S)-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-hexaen-5-yl]carbamate (PubChem CID 71260451) has the molecular formula C28H26ClF2N5O5 and a molecular weight of 586.00 g/mol. Its IUPAC name is methyl N-[(12E,15S)-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-hexaen-5-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(12E,15S)-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-hexaen-5-yl]carbamate
PubChem CID71260451
Molecular FormulaC28H26ClF2N5O5
Molecular Weight586.00 g/mol
Exact Mass585.16
IUPAC Namemethyl N-[(12E,15S)-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-hexaen-5-yl]carbamate
SMILESCOC(=O)Nc1ccc2c(c1)NC(=O)CC/C=C/C[C@H](N1CC[C@H](c3c(F)ccc(Cl)c3F)OC1=O)c1ncc-2[nH]1
InChIInChI=1S/C28H26ClF2N5O5/c1-40-27(38)33-15-7-8-16-19(13-15)34-23(37)6-4-2-3-5-21(26-32-14-20(16)35-26)36-12-11-22(41-28(36)39)24-18(30)10-9-17(29)25(24)31/h2-3,7-10,13-14,21-22H,4-6,11-12H2,1H3,(H,32,35)(H,33,38)(H,34,37)/b3-2+/t21-,22+/m0/s1
InChIKeyGRTZLJHHWOFUNI-GJPQJNHISA-N
XLogP6.49
TPSA125.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.00
LogP ≤ 56.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl N-[(12E,15S)-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-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-(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-hexaen-5-yl]carbamate?
The IUPAC name of methyl N-[(12E,15S)-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-hexaen-5-yl]carbamate (CID 71260451) is methyl N-[(12E,15S)-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-hexaen-5-yl]carbamate.
What is the SMILES notation for methyl N-[(12E,15S)-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-hexaen-5-yl]carbamate?
The canonical SMILES for methyl N-[(12E,15S)-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-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)c1ncc-2[nH]1.
What is the InChIKey of methyl N-[(12E,15S)-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-hexaen-5-yl]carbamate?
The InChIKey is GRTZLJHHWOFUNI-GJPQJNHISA-N. The full InChI is InChI=1S/C28H26ClF2N5O5/c1-40-27(38)33-15-7-8-16-19(13-15)34-23(37)6-4-2-3-5-21(26-32-14-20(16)35-26)36-12-11-22(41-28(36)39)24-18(30)10-9-17(29)25(24)31/h2-3,7-10,13-14,21-22H,4-6,11-12H2,1H3,(H,32,35)(H,33,38)(H,34,37)/b3-2+/t21-,22+/m0/s1.
What are the key properties of methyl N-[(12E,15S)-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-hexaen-5-yl]carbamate?
methyl N-[(12E,15S)-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-hexaen-5-yl]carbamate has a molecular weight of 586.00 g/mol, XLogP of 6.49, 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)-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-hexaen-5-yl]carbamate is sourced from PubChem (CID 71260451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).