2-[(11S)-12-oxo-10,13-diazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-11-yl]-N-[3-(trifluoromethyl)phenyl]acetamide

C21H16F3N3O2 — CID 2242059

IUPAC2-[(11S)-12-oxo-10,13-diazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-11-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESO=C(C[C@@H]1Nc2cccc3cccc(c23)NC1=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H16F3N3O2/c22-21(23,24)13-6-3-7-14(10-13)25-18(28)11-17-20(29)27-16-9-2-5-12-4-1-8-15(26-17)19(12)16/h1-10,17,26H,11H2,(H,25,28)(H,27,29)/t17-/m0/s1
InChIKeyXBMNHCBYPLLHTB-KRWDZBQOSA-N
MW399.37 g/mol
LogP4.62
Rot. Bonds3

About 2-[(11S)-12-oxo-10,13-diazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-11-yl]-N-[3-(trifluoromethyl)phenyl]acetamide

2-[(11S)-12-oxo-10,13-diazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-11-yl]-N-[3-(trifluoromethyl)phenyl]acetamide (PubChem CID 2242059) has the molecular formula C21H16F3N3O2 and a molecular weight of 399.37 g/mol. Its IUPAC name is 2-[(11S)-12-oxo-10,13-diazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-11-yl]-N-[3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[(11S)-12-oxo-10,13-diazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-11-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
PubChem CID2242059
Molecular FormulaC21H16F3N3O2
Molecular Weight399.37 g/mol
Exact Mass399.12
IUPAC Name2-[(11S)-12-oxo-10,13-diazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-11-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESO=C(C[C@@H]1Nc2cccc3cccc(c23)NC1=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H16F3N3O2/c22-21(23,24)13-6-3-7-14(10-13)25-18(28)11-17-20(29)27-16-9-2-5-12-4-1-8-15(26-17)19(12)16/h1-10,17,26H,11H2,(H,25,28)(H,27,29)/t17-/m0/s1
InChIKeyXBMNHCBYPLLHTB-KRWDZBQOSA-N
XLogP4.62
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.37
LogP ≤ 54.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 2-[(11S)-12-oxo-10,13-diazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-11-yl]-N-[3-(trifluoromethyl)phenyl]acetamide with MolForge

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Related Compounds

N-(3-acetylphenyl)-2-[(11R)-12-oxo-10,13-diazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-11-yl]acetamide
CID 7457927
N-(3-nitrophenyl)-2-(12-oxo-10,13-diazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-11-yl)acetamide
CID 2963474
N-(4-acetylphenyl)-2-(12-oxo-10,13-diazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-11-yl)acetamide
CID 2963469
2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 40505300
2-[(5R)-2,4-dioxo-1,3-thiazolidin-5-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 1300512
2-(6,7-dimethyl-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl)-N-[4-(trifluoromethyl)phenyl]acetamide
CID 2937951
methyl 2-[[2-[(11R)-12-oxo-10,13-diazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-11-yl]acetyl]amino]benzoate
CID 2242058
N-(3,4-difluorophenyl)-2-[(2R)-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl]acetamide
CID 29101500
2-(6,7-dimethyl-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl)-N-(3-methylphenyl)acetamide
CID 3149572
[3-[[2-[(2S)-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl]acetyl]amino]phenyl] acetate
CID 692028
2-[(2R)-1-(4-fluorobenzoyl)-3-oxo-2,4-dihydroquinoxalin-2-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 34310983
2-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 113202064

Frequently Asked Questions

What is the IUPAC name of 2-[(11S)-12-oxo-10,13-diazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-11-yl]-N-[3-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[(11S)-12-oxo-10,13-diazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-11-yl]-N-[3-(trifluoromethyl)phenyl]acetamide (CID 2242059) is 2-[(11S)-12-oxo-10,13-diazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-11-yl]-N-[3-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[(11S)-12-oxo-10,13-diazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-11-yl]-N-[3-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[(11S)-12-oxo-10,13-diazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-11-yl]-N-[3-(trifluoromethyl)phenyl]acetamide is O=C(C[C@@H]1Nc2cccc3cccc(c23)NC1=O)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[(11S)-12-oxo-10,13-diazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-11-yl]-N-[3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is XBMNHCBYPLLHTB-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H16F3N3O2/c22-21(23,24)13-6-3-7-14(10-13)25-18(28)11-17-20(29)27-16-9-2-5-12-4-1-8-15(26-17)19(12)16/h1-10,17,26H,11H2,(H,25,28)(H,27,29)/t17-/m0/s1.
What are the key properties of 2-[(11S)-12-oxo-10,13-diazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-11-yl]-N-[3-(trifluoromethyl)phenyl]acetamide?
2-[(11S)-12-oxo-10,13-diazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-11-yl]-N-[3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 399.37 g/mol, XLogP of 4.62, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(11S)-12-oxo-10,13-diazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-11-yl]-N-[3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 2242059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).