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

C24H26F2N2O4 — CID 118287569

IUPACtert-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
SMILESC[C@@H]1CC(=O)C[C@H](NC(=O)OC(C)(C)C)c2cc(F)cc(c2)-c2cc(F)ccc2NC1=O
InChIInChI=1S/C24H26F2N2O4/c1-13-7-18(29)12-21(28-23(31)32-24(2,3)4)15-8-14(9-17(26)10-15)19-11-16(25)5-6-20(19)27-22(13)30/h5-6,8-11,13,21H,7,12H2,1-4H3,(H,27,30)(H,28,31)/t13-,21+/m1/s1
InChIKeySXPWRYMPVRTXKZ-ASSNKEHSSA-N
MW444.48 g/mol
LogP5.14
Rot. Bonds1

About 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

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 (PubChem CID 118287569) has the molecular formula C24H26F2N2O4 and a molecular weight of 444.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID118287569
Molecular FormulaC24H26F2N2O4
Molecular Weight444.48 g/mol
Exact Mass444.19
IUPAC Nametert-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
SMILESC[C@@H]1CC(=O)C[C@H](NC(=O)OC(C)(C)C)c2cc(F)cc(c2)-c2cc(F)ccc2NC1=O
InChIInChI=1S/C24H26F2N2O4/c1-13-7-18(29)12-21(28-23(31)32-24(2,3)4)15-8-14(9-17(26)10-15)19-11-16(25)5-6-20(19)27-22(13)30/h5-6,8-11,13,21H,7,12H2,1-4H3,(H,27,30)(H,28,31)/t13-,21+/m1/s1
InChIKeySXPWRYMPVRTXKZ-ASSNKEHSSA-N
XLogP5.14
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.48
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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
(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
(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-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)carbamate
CID 63790273
tert-butyl N-[(10R,14S)-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-14-yl]carbamate
CID 131736623
tert-butyl N-[(3R)-6-(difluoromethoxy)-2-oxo-3,4-dihydro-1H-quinolin-3-yl]carbamate
CID 178034413
tert-butyl N-[(3S)-2-oxo-3,4-dihydro-1H-quinolin-3-yl]carbamate
CID 57049298
tert-butyl N-(8-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl)carbamate
CID 130003978
tert-butyl N-(7-chloro-2-oxo-3,4-dihydro-1H-quinolin-3-yl)carbamate
CID 54520306
tert-butyl N-[(3R)-8-bromo-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]carbamate
CID 130950969
tert-butyl N-(6-fluoro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)carbamate
CID 155190208
tert-butyl N-[(3R)-8-chloro-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]carbamate
CID 59362122

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@@H]1CC(=O)C[C@H](NC(=O)OC(C)(C)C)c2cc(F)cc(c2)-c2cc(F)ccc2NC1=O.
What is the InChIKey of 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?
The InChIKey is SXPWRYMPVRTXKZ-ASSNKEHSSA-N. The full InChI is InChI=1S/C24H26F2N2O4/c1-13-7-18(29)12-21(28-23(31)32-24(2,3)4)15-8-14(9-17(26)10-15)19-11-16(25)5-6-20(19)27-22(13)30/h5-6,8-11,13,21H,7,12H2,1-4H3,(H,27,30)(H,28,31)/t13-,21+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 444.48 g/mol, XLogP of 5.14, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118287569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).