2-[(2-methylpropan-2-yl)oxy]ethyl N-[(10R,14S)-14-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate

C36H39ClF2N4O5 — CID 90060558

IUPAC2-[(2-methylpropan-2-yl)oxy]ethyl N-[(10R,14S)-14-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate
SMILESC[C@@H]1CCC[C@H](N2CCC(c3c(F)ccc(Cl)c3F)=CC2=O)c2cc(ccn2)-c2ccc(NC(=O)OCCOC(C)(C)C)cc2NC1=O
InChIInChI=1S/C36H39ClF2N4O5/c1-21-6-5-7-30(43-15-13-23(19-31(43)44)32-27(38)11-10-26(37)33(32)39)29-18-22(12-14-40-29)25-9-8-24(20-28(25)42-34(21)45)41-35(46)47-16-17-48-36(2,3)4/h8-12,14,18-21,30H,5-7,13,15-17H2,1-4H3,(H,41,46)(H,42,45)/t21-,30+/m1/s1
InChIKeyURTZZBQNKCNCOJ-DFXYEROKSA-N
MW681.18 g/mol
LogP8.16
Rot. Bonds6

About 2-[(2-methylpropan-2-yl)oxy]ethyl N-[(10R,14S)-14-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-9-oxo-8,16-diazatricyclo[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-[(10R,14S)-14-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate (PubChem CID 90060558) has the molecular formula C36H39ClF2N4O5 and a molecular weight of 681.18 g/mol. Its IUPAC name is 2-[(2-methylpropan-2-yl)oxy]ethyl N-[(10R,14S)-14-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-9-oxo-8,16-diazatricyclo[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-[(10R,14S)-14-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate
PubChem CID90060558
Molecular FormulaC36H39ClF2N4O5
Molecular Weight681.18 g/mol
Exact Mass680.26
IUPAC Name2-[(2-methylpropan-2-yl)oxy]ethyl N-[(10R,14S)-14-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate
SMILESC[C@@H]1CCC[C@H](N2CCC(c3c(F)ccc(Cl)c3F)=CC2=O)c2cc(ccn2)-c2ccc(NC(=O)OCCOC(C)(C)C)cc2NC1=O
InChIInChI=1S/C36H39ClF2N4O5/c1-21-6-5-7-30(43-15-13-23(19-31(43)44)32-27(38)11-10-26(37)33(32)39)29-18-22(12-14-40-29)25-9-8-24(20-28(25)42-34(21)45)41-35(46)47-16-17-48-36(2,3)4/h8-12,14,18-21,30H,5-7,13,15-17H2,1-4H3,(H,41,46)(H,42,45)/t21-,30+/m1/s1
InChIKeyURTZZBQNKCNCOJ-DFXYEROKSA-N
XLogP8.16
TPSA109.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.18
LogP ≤ 58.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[(2-methylpropan-2-yl)oxy]ethyl N-[(10R,14S)-14-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylpropan-2-yl)oxy]ethyl N-[(10R,14S)-14-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-9-oxo-8,16-diazatricyclo[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-[(10R,14S)-14-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate (CID 90060558) is 2-[(2-methylpropan-2-yl)oxy]ethyl N-[(10R,14S)-14-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-9-oxo-8,16-diazatricyclo[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-[(10R,14S)-14-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-9-oxo-8,16-diazatricyclo[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-[(10R,14S)-14-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate is C[C@@H]1CCC[C@H](N2CCC(c3c(F)ccc(Cl)c3F)=CC2=O)c2cc(ccn2)-c2ccc(NC(=O)OCCOC(C)(C)C)cc2NC1=O.
What is the InChIKey of 2-[(2-methylpropan-2-yl)oxy]ethyl N-[(10R,14S)-14-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate?
The InChIKey is URTZZBQNKCNCOJ-DFXYEROKSA-N. The full InChI is InChI=1S/C36H39ClF2N4O5/c1-21-6-5-7-30(43-15-13-23(19-31(43)44)32-27(38)11-10-26(37)33(32)39)29-18-22(12-14-40-29)25-9-8-24(20-28(25)42-34(21)45)41-35(46)47-16-17-48-36(2,3)4/h8-12,14,18-21,30H,5-7,13,15-17H2,1-4H3,(H,41,46)(H,42,45)/t21-,30+/m1/s1.
What are the key properties of 2-[(2-methylpropan-2-yl)oxy]ethyl N-[(10R,14S)-14-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-9-oxo-8,16-diazatricyclo[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-[(10R,14S)-14-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate has a molecular weight of 681.18 g/mol, XLogP of 8.16, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylpropan-2-yl)oxy]ethyl N-[(10R,14S)-14-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate is sourced from PubChem (CID 90060558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).