tert-butyl N-(4,17-difluoro-10-methyl-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,11,15,17-heptaen-14-yl)carbamate

C24H26F2N2O3 — CID 123719626

IUPACtert-butyl N-(4,17-difluoro-10-methyl-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,11,15,17-heptaen-14-yl)carbamate
SMILESCC1C=CCC(NC(=O)OC(C)(C)C)c2cc(F)cc(c2)-c2cc(F)ccc2NC1=O
InChIInChI=1S/C24H26F2N2O3/c1-14-6-5-7-20(28-23(30)31-24(2,3)4)16-10-15(11-18(26)12-16)19-13-17(25)8-9-21(19)27-22(14)29/h5-6,8-14,20H,7H2,1-4H3,(H,27,29)(H,28,30)
InChIKeyUGIRTTNHZOFLSV-UHFFFAOYSA-N
MW428.48 g/mol
LogP5.73
Rot. Bonds1

About tert-butyl N-(4,17-difluoro-10-methyl-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,11,15,17-heptaen-14-yl)carbamate

tert-butyl N-(4,17-difluoro-10-methyl-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,11,15,17-heptaen-14-yl)carbamate (PubChem CID 123719626) has the molecular formula C24H26F2N2O3 and a molecular weight of 428.48 g/mol. Its IUPAC name is tert-butyl N-(4,17-difluoro-10-methyl-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,11,15,17-heptaen-14-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(4,17-difluoro-10-methyl-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,11,15,17-heptaen-14-yl)carbamate
PubChem CID123719626
Molecular FormulaC24H26F2N2O3
Molecular Weight428.48 g/mol
Exact Mass428.19
IUPAC Nametert-butyl N-(4,17-difluoro-10-methyl-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,11,15,17-heptaen-14-yl)carbamate
SMILESCC1C=CCC(NC(=O)OC(C)(C)C)c2cc(F)cc(c2)-c2cc(F)ccc2NC1=O
InChIInChI=1S/C24H26F2N2O3/c1-14-6-5-7-20(28-23(30)31-24(2,3)4)16-10-15(11-18(26)12-16)19-13-17(25)8-9-21(19)27-22(14)29/h5-6,8-14,20H,7H2,1-4H3,(H,27,29)(H,28,30)
InChIKeyUGIRTTNHZOFLSV-UHFFFAOYSA-N
XLogP5.73
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.48
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl N-(4,17-difluoro-10-methyl-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,11,15,17-heptaen-14-yl)carbamate with MolForge

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Related Compounds

tert-butyl N-[(10R,14S)-4,17-difluoro-10-methyl-9,12-dioxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]carbamate
CID 118287569
tert-butyl N-[(10R,11E,14S)-5-cyano-10-methyl-9-oxo-8,17-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,11,15,17-heptaen-14-yl]carbamate
CID 118287618
tert-butyl N-[(10R,11Z,14S)-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,11,15,17-heptaen-14-yl]carbamate
CID 140680609
tert-butyl N-[(10R,11E,14S)-17-methoxy-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,11,15,17-heptaen-14-yl]carbamate
CID 121262952
tert-butyl N-[(10R,11E,14S)-10-methyl-9-oxo-5,8,16-triazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,11,15,17-heptaen-14-yl]carbamate
CID 131736625
tert-butyl N-[(4R,5E,8S)-4,11-dimethyl-3,9-dioxo-2-azabicyclo[10.4.0]hexadeca-1(16),5,12,14-tetraen-8-yl]carbamate
CID 149037395
(3S)-3-amino-7-fluoro-3,5-dihydro-2H-1,5-benzoxazepin-4-one;tert-butyl N-[(3S)-7-fluoro-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]carbamate
CID 159129582
tert-butyl N-[(10S,11Z,14S)-5-(methoxycarbonylamino)-10-methyl-9-oxo-16-(2-trimethylsilylethoxymethyl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,11,15(18)-hexaen-14-yl]carbamate
CID 140633547
tert-butyl N-[(10R,11Z,14S)-5-(methoxycarbonylamino)-10-methyl-9-oxo-16-(2-trimethylsilylethoxymethyl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,11,15(18)-hexaen-14-yl]carbamate
CID 140633548
tert-butyl N-[(3R)-6-(difluoromethoxy)-2-oxo-3,4-dihydro-1H-quinolin-3-yl]carbamate
CID 178034413
tert-butyl N-[(1R)-2-oxocyclopent-3-en-1-yl]carbamate
CID 100954112
(10R,14S)-10-methyl-14-[(2-methylpropan-2-yl)oxycarbonylamino]-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-4-carboxylic acid
CID 126739720

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(4,17-difluoro-10-methyl-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,11,15,17-heptaen-14-yl)carbamate?
The IUPAC name of tert-butyl N-(4,17-difluoro-10-methyl-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,11,15,17-heptaen-14-yl)carbamate (CID 123719626) is tert-butyl N-(4,17-difluoro-10-methyl-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,11,15,17-heptaen-14-yl)carbamate.
What is the SMILES notation for tert-butyl N-(4,17-difluoro-10-methyl-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,11,15,17-heptaen-14-yl)carbamate?
The canonical SMILES for tert-butyl N-(4,17-difluoro-10-methyl-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,11,15,17-heptaen-14-yl)carbamate is CC1C=CCC(NC(=O)OC(C)(C)C)c2cc(F)cc(c2)-c2cc(F)ccc2NC1=O.
What is the InChIKey of tert-butyl N-(4,17-difluoro-10-methyl-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,11,15,17-heptaen-14-yl)carbamate?
The InChIKey is UGIRTTNHZOFLSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F2N2O3/c1-14-6-5-7-20(28-23(30)31-24(2,3)4)16-10-15(11-18(26)12-16)19-13-17(25)8-9-21(19)27-22(14)29/h5-6,8-14,20H,7H2,1-4H3,(H,27,29)(H,28,30).
What are the key properties of tert-butyl N-(4,17-difluoro-10-methyl-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,11,15,17-heptaen-14-yl)carbamate?
tert-butyl N-(4,17-difluoro-10-methyl-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,11,15,17-heptaen-14-yl)carbamate has a molecular weight of 428.48 g/mol, XLogP of 5.73, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(4,17-difluoro-10-methyl-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,11,15,17-heptaen-14-yl)carbamate is sourced from PubChem (CID 123719626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).