2-[(2-methylpropan-2-yl)oxy]ethyl N-[(14S)-14-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate

C36H36ClF2N3O5 — CID 139268708

IUPAC2-[(2-methylpropan-2-yl)oxy]ethyl N-[(14S)-14-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate
SMILESCC(C)(C)OCCOC(=O)Nc1ccc2c(c1)NC(=O)CCCC[C@H](c1ccc(-c3c(F)ccc(Cl)c3F)c[n+]1[O-])c1cccc-2c1
InChIInChI=1S/C36H36ClF2N3O5/c1-36(2,3)47-18-17-46-35(44)40-25-12-13-26-22-7-6-8-23(19-22)27(9-4-5-10-32(43)41-30(26)20-25)31-16-11-24(21-42(31)45)33-29(38)15-14-28(37)34(33)39/h6-8,11-16,19-21,27H,4-5,9-10,17-18H2,1-3H3,(H,40,44)(H,41,43)/t27-/m0/s1
InChIKeyTUSKELNUILZYRS-MHZLTWQESA-N
MW664.15 g/mol
LogP8.59
Rot. Bonds6

About 2-[(2-methylpropan-2-yl)oxy]ethyl N-[(14S)-14-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate

2-[(2-methylpropan-2-yl)oxy]ethyl N-[(14S)-14-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate (PubChem CID 139268708) has the molecular formula C36H36ClF2N3O5 and a molecular weight of 664.15 g/mol. Its IUPAC name is 2-[(2-methylpropan-2-yl)oxy]ethyl N-[(14S)-14-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate.

Molecular Properties

Compound Name2-[(2-methylpropan-2-yl)oxy]ethyl N-[(14S)-14-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate
PubChem CID139268708
Molecular FormulaC36H36ClF2N3O5
Molecular Weight664.15 g/mol
Exact Mass663.23
IUPAC Name2-[(2-methylpropan-2-yl)oxy]ethyl N-[(14S)-14-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate
SMILESCC(C)(C)OCCOC(=O)Nc1ccc2c(c1)NC(=O)CCCC[C@H](c1ccc(-c3c(F)ccc(Cl)c3F)c[n+]1[O-])c1cccc-2c1
InChIInChI=1S/C36H36ClF2N3O5/c1-36(2,3)47-18-17-46-35(44)40-25-12-13-26-22-7-6-8-23(19-22)27(9-4-5-10-32(43)41-30(26)20-25)31-16-11-24(21-42(31)45)33-29(38)15-14-28(37)34(33)39/h6-8,11-16,19-21,27H,4-5,9-10,17-18H2,1-3H3,(H,40,44)(H,41,43)/t27-/m0/s1
InChIKeyTUSKELNUILZYRS-MHZLTWQESA-N
XLogP8.59
TPSA103.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.15
LogP ≤ 58.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylpropan-2-yl)oxy]ethyl N-[(14S)-14-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate?
The IUPAC name of 2-[(2-methylpropan-2-yl)oxy]ethyl N-[(14S)-14-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate (CID 139268708) is 2-[(2-methylpropan-2-yl)oxy]ethyl N-[(14S)-14-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate.
What is the SMILES notation for 2-[(2-methylpropan-2-yl)oxy]ethyl N-[(14S)-14-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate?
The canonical SMILES for 2-[(2-methylpropan-2-yl)oxy]ethyl N-[(14S)-14-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate is CC(C)(C)OCCOC(=O)Nc1ccc2c(c1)NC(=O)CCCC[C@H](c1ccc(-c3c(F)ccc(Cl)c3F)c[n+]1[O-])c1cccc-2c1.
What is the InChIKey of 2-[(2-methylpropan-2-yl)oxy]ethyl N-[(14S)-14-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate?
The InChIKey is TUSKELNUILZYRS-MHZLTWQESA-N. The full InChI is InChI=1S/C36H36ClF2N3O5/c1-36(2,3)47-18-17-46-35(44)40-25-12-13-26-22-7-6-8-23(19-22)27(9-4-5-10-32(43)41-30(26)20-25)31-16-11-24(21-42(31)45)33-29(38)15-14-28(37)34(33)39/h6-8,11-16,19-21,27H,4-5,9-10,17-18H2,1-3H3,(H,40,44)(H,41,43)/t27-/m0/s1.
What are the key properties of 2-[(2-methylpropan-2-yl)oxy]ethyl N-[(14S)-14-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate?
2-[(2-methylpropan-2-yl)oxy]ethyl N-[(14S)-14-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate has a molecular weight of 664.15 g/mol, XLogP of 8.59, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylpropan-2-yl)oxy]ethyl N-[(14S)-14-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate is sourced from PubChem (CID 139268708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).