2-methyl-N'-(11-oxo-14-phenyl-6-oxa-10,13-diazatricyclo[8.4.1.05,15]pentadeca-1(15),2,4,13-tetraen-12-yl)-3-(3,3,3-trifluoropropyl)butanediamide

C26H27F3N4O4 — CID 123794962

IUPAC2-methyl-N'-(11-oxo-14-phenyl-6-oxa-10,13-diazatricyclo[8.4.1.05,15]pentadeca-1(15),2,4,13-tetraen-12-yl)-3-(3,3,3-trifluoropropyl)butanediamide
SMILESCC(C(N)=O)C(CCC(F)(F)F)C(=O)NC1N=C(c2ccccc2)c2cccc3c2N(CCCO3)C1=O
InChIInChI=1S/C26H27F3N4O4/c1-15(22(30)34)17(11-12-26(27,28)29)24(35)32-23-25(36)33-13-6-14-37-19-10-5-9-18(21(19)33)20(31-23)16-7-3-2-4-8-16/h2-5,7-10,15,17,23H,6,11-14H2,1H3,(H2,30,34)(H,32,35)
InChIKeyBCMUQMYEKNDFKI-UHFFFAOYSA-N
MW516.52 g/mol
LogP3.18
Rot. Bonds7

About 2-methyl-N'-(11-oxo-14-phenyl-6-oxa-10,13-diazatricyclo[8.4.1.05,15]pentadeca-1(15),2,4,13-tetraen-12-yl)-3-(3,3,3-trifluoropropyl)butanediamide

2-methyl-N'-(11-oxo-14-phenyl-6-oxa-10,13-diazatricyclo[8.4.1.05,15]pentadeca-1(15),2,4,13-tetraen-12-yl)-3-(3,3,3-trifluoropropyl)butanediamide (PubChem CID 123794962) has the molecular formula C26H27F3N4O4 and a molecular weight of 516.52 g/mol. Its IUPAC name is 2-methyl-N'-(11-oxo-14-phenyl-6-oxa-10,13-diazatricyclo[8.4.1.05,15]pentadeca-1(15),2,4,13-tetraen-12-yl)-3-(3,3,3-trifluoropropyl)butanediamide.

Molecular Properties

Compound Name2-methyl-N'-(11-oxo-14-phenyl-6-oxa-10,13-diazatricyclo[8.4.1.05,15]pentadeca-1(15),2,4,13-tetraen-12-yl)-3-(3,3,3-trifluoropropyl)butanediamide
PubChem CID123794962
Molecular FormulaC26H27F3N4O4
Molecular Weight516.52 g/mol
Exact Mass516.20
IUPAC Name2-methyl-N'-(11-oxo-14-phenyl-6-oxa-10,13-diazatricyclo[8.4.1.05,15]pentadeca-1(15),2,4,13-tetraen-12-yl)-3-(3,3,3-trifluoropropyl)butanediamide
SMILESCC(C(N)=O)C(CCC(F)(F)F)C(=O)NC1N=C(c2ccccc2)c2cccc3c2N(CCCO3)C1=O
InChIInChI=1S/C26H27F3N4O4/c1-15(22(30)34)17(11-12-26(27,28)29)24(35)32-23-25(36)33-13-6-14-37-19-10-5-9-18(21(19)33)20(31-23)16-7-3-2-4-8-16/h2-5,7-10,15,17,23H,6,11-14H2,1H3,(H2,30,34)(H,32,35)
InChIKeyBCMUQMYEKNDFKI-UHFFFAOYSA-N
XLogP3.18
TPSA114.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.52
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-methyl-N'-(11-oxo-14-phenyl-6-oxa-10,13-diazatricyclo[8.4.1.05,15]pentadeca-1(15),2,4,13-tetraen-12-yl)-3-(3,3,3-trifluoropropyl)butanediamide with MolForge

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Related Compounds

benzene;N-(11-oxo-14-phenyl-6-oxa-10,13-diazatricyclo[8.4.1.05,15]pentadeca-1(15),2,4,13-tetraen-12-yl)-2-(3,3,3-trifluoropropyl)butanediamide
CID 144592940
2-(3-methyl-1,2-oxazol-4-yl)-N'-(11-oxo-14-phenyl-6-oxa-10,13-diazatricyclo[8.4.1.05,15]pentadeca-1(15),2,4,13-tetraen-12-yl)-3-(3,3,3-trifluoropropyl)butanediamide
CID 123381663
(2R,3S)-3-acetyl-N-[(12S)-13-oxo-10-phenyl-4-oxa-1,11-diazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14),10-tetraen-12-yl]-2-(3,3,3-trifluoropropyl)hexanamide
CID 118346352
(2R,3S)-3-acetyl-6,6,6-trifluoro-N-[(12S)-13-oxo-10-phenyl-4-oxa-1,11-diazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14),10-tetraen-12-yl]-2-propylhexanamide
CID 118346341
(2R)-5,5,5-trifluoro-2-[(1R)-1-(3-methyl-1,2-oxazol-4-yl)-2-oxopropyl]-N-[(12S)-11-oxo-14-phenyl-6-oxa-10,13-diazatricyclo[8.4.1.05,15]pentadeca-1(15),2,4,13-tetraen-12-yl]pentanamide
CID 118346355
N'-[10-(3-methylphenyl)-13-oxo-4-oxa-1,11-diazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14),10-tetraen-12-yl]-2-propyl-3-(3,3,3-trifluoropropyl)butanediamide
CID 123342483
(2R,3S)-2,3-bis(cyclopropylmethyl)-N'-[(12S)-13-oxo-10-phenyl-4-oxa-1,11-diazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14),10-tetraen-12-yl]butanediamide
CID 90082644
(2R)-N-[(12S)-10-(3-chlorophenyl)-13-oxo-4-oxa-1,11-diazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14),10-tetraen-12-yl]-5,5,5-trifluoro-2-[(1R)-1-(3-methyl-1,2-oxazol-4-yl)-2-oxopropyl]pentanamide
CID 118346339
(2R)-5,5,5-trifluoro-2-[(1R)-1-(3-methyl-1,2-oxazol-4-yl)-2-oxopropyl]-N-[(12S)-13-oxo-10-phenyl-1,4,11-triazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14),10-tetraen-12-yl]pentanamide
CID 118346344
(2S)-2-[[(3S)-3-[[(2R)-2-[(2S)-1-amino-3-cyclopropyl-1-oxopropan-2-yl]-5,5,5-trifluoropentanoyl]amino]-9-fluoro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]methylamino]-3-methylbutanoic acid
CID 122636416
(2S,3R)-3-ethyl-N'-[(3S)-4-oxo-1-phenyl-3,5-dihydro-2-benzazepin-3-yl]-2-(3,3,3-trifluoropropyl)butanediamide
CID 159552877
(2R,3S)-N'-[(3S)-9-cyclopropyl-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-2,3-bis(3,3,3-trifluoropropyl)butanediamide
CID 90072240

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N'-(11-oxo-14-phenyl-6-oxa-10,13-diazatricyclo[8.4.1.05,15]pentadeca-1(15),2,4,13-tetraen-12-yl)-3-(3,3,3-trifluoropropyl)butanediamide?
The IUPAC name of 2-methyl-N'-(11-oxo-14-phenyl-6-oxa-10,13-diazatricyclo[8.4.1.05,15]pentadeca-1(15),2,4,13-tetraen-12-yl)-3-(3,3,3-trifluoropropyl)butanediamide (CID 123794962) is 2-methyl-N'-(11-oxo-14-phenyl-6-oxa-10,13-diazatricyclo[8.4.1.05,15]pentadeca-1(15),2,4,13-tetraen-12-yl)-3-(3,3,3-trifluoropropyl)butanediamide.
What is the SMILES notation for 2-methyl-N'-(11-oxo-14-phenyl-6-oxa-10,13-diazatricyclo[8.4.1.05,15]pentadeca-1(15),2,4,13-tetraen-12-yl)-3-(3,3,3-trifluoropropyl)butanediamide?
The canonical SMILES for 2-methyl-N'-(11-oxo-14-phenyl-6-oxa-10,13-diazatricyclo[8.4.1.05,15]pentadeca-1(15),2,4,13-tetraen-12-yl)-3-(3,3,3-trifluoropropyl)butanediamide is CC(C(N)=O)C(CCC(F)(F)F)C(=O)NC1N=C(c2ccccc2)c2cccc3c2N(CCCO3)C1=O.
What is the InChIKey of 2-methyl-N'-(11-oxo-14-phenyl-6-oxa-10,13-diazatricyclo[8.4.1.05,15]pentadeca-1(15),2,4,13-tetraen-12-yl)-3-(3,3,3-trifluoropropyl)butanediamide?
The InChIKey is BCMUQMYEKNDFKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N4O4/c1-15(22(30)34)17(11-12-26(27,28)29)24(35)32-23-25(36)33-13-6-14-37-19-10-5-9-18(21(19)33)20(31-23)16-7-3-2-4-8-16/h2-5,7-10,15,17,23H,6,11-14H2,1H3,(H2,30,34)(H,32,35).
What are the key properties of 2-methyl-N'-(11-oxo-14-phenyl-6-oxa-10,13-diazatricyclo[8.4.1.05,15]pentadeca-1(15),2,4,13-tetraen-12-yl)-3-(3,3,3-trifluoropropyl)butanediamide?
2-methyl-N'-(11-oxo-14-phenyl-6-oxa-10,13-diazatricyclo[8.4.1.05,15]pentadeca-1(15),2,4,13-tetraen-12-yl)-3-(3,3,3-trifluoropropyl)butanediamide has a molecular weight of 516.52 g/mol, XLogP of 3.18, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N'-(11-oxo-14-phenyl-6-oxa-10,13-diazatricyclo[8.4.1.05,15]pentadeca-1(15),2,4,13-tetraen-12-yl)-3-(3,3,3-trifluoropropyl)butanediamide is sourced from PubChem (CID 123794962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).