N-[4-[7-fluoro-12-(2-methyl-1,2,4-triazol-3-yl)-4-oxo-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-11-yl]phenyl]acetamide

C21H18FN7O2 — CID 137238782

IUPACN-[4-[7-fluoro-12-(2-methyl-1,2,4-triazol-3-yl)-4-oxo-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-11-yl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(C2Nc3cc(F)cc4c(=O)[nH]nc(c34)C2c2ncnn2C)cc1
InChIInChI=1S/C21H18FN7O2/c1-10(30)25-13-5-3-11(4-6-13)18-17(20-23-9-24-29(20)2)19-16-14(21(31)28-27-19)7-12(22)8-15(16)26-18/h3-9,17-18,26H,1-2H3,(H,25,30)(H,28,31)
InChIKeyLDOZYNZAILTQCF-UHFFFAOYSA-N
MW419.42 g/mol
LogP2.45
Rot. Bonds3

About N-[4-[7-fluoro-12-(2-methyl-1,2,4-triazol-3-yl)-4-oxo-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-11-yl]phenyl]acetamide

N-[4-[7-fluoro-12-(2-methyl-1,2,4-triazol-3-yl)-4-oxo-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-11-yl]phenyl]acetamide (PubChem CID 137238782) has the molecular formula C21H18FN7O2 and a molecular weight of 419.42 g/mol. Its IUPAC name is N-[4-[7-fluoro-12-(2-methyl-1,2,4-triazol-3-yl)-4-oxo-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-11-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[7-fluoro-12-(2-methyl-1,2,4-triazol-3-yl)-4-oxo-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-11-yl]phenyl]acetamide
PubChem CID137238782
Molecular FormulaC21H18FN7O2
Molecular Weight419.42 g/mol
Exact Mass419.15
IUPAC NameN-[4-[7-fluoro-12-(2-methyl-1,2,4-triazol-3-yl)-4-oxo-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-11-yl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(C2Nc3cc(F)cc4c(=O)[nH]nc(c34)C2c2ncnn2C)cc1
InChIInChI=1S/C21H18FN7O2/c1-10(30)25-13-5-3-11(4-6-13)18-17(20-23-9-24-29(20)2)19-16-14(21(31)28-27-19)7-12(22)8-15(16)26-18/h3-9,17-18,26H,1-2H3,(H,25,30)(H,28,31)
InChIKeyLDOZYNZAILTQCF-UHFFFAOYSA-N
XLogP2.45
TPSA117.59 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.42
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[4-[7-fluoro-12-(2-methyl-1,2,4-triazol-3-yl)-4-oxo-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-11-yl]phenyl]acetamide with MolForge

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Related Compounds

Talazoparib
CID 135565082
Talazoparib Tosylate
CID 135565654
CP 346086 Dihydrate
CID 9826309
Bmn-673 8R,9S
CID 135742498
5-Fluoro-8-(4-fluorophenyl)-9-(1-methyl-1H-1,2,4-triazol-5-yl)-8,9-dihydro-2H-pyrido[4,3,2-de]phthalazin-3(7H)-one
CID 135743681
8-(1-methyl-1H-imidazol-2-yl)-9-phenyl-8,9-dihydro-2H-pyrido[4,3,2-de]phthalazin-3(7H)-one
CID 135924304
(11R,12S)-7-fluoro-11-(4-fluorophenyl)-12-(1-methylimidazol-2-yl)-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one
CID 135924321
(11R,12S)-11-(4-fluorophenyl)-12-(1-methylimidazol-2-yl)-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one
CID 135924322
(11S,12R)-11-(4-fluorophenyl)-12-(2-methyl-1,2,4-triazol-3-yl)-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one
CID 135924334
(11R,12S)-11-(4-fluorophenyl)-12-(2-methyl-1,2,4-triazol-3-yl)-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one
CID 135924335
7-Fluoro-12-(2-methyl-1,2,4-triazol-3-yl)-11-phenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one
CID 135924349
12-(2-Methyl-1,2,4-triazol-3-yl)-11-phenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one
CID 135998415

Frequently Asked Questions

What is the IUPAC name of N-[4-[7-fluoro-12-(2-methyl-1,2,4-triazol-3-yl)-4-oxo-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-11-yl]phenyl]acetamide?
The IUPAC name of N-[4-[7-fluoro-12-(2-methyl-1,2,4-triazol-3-yl)-4-oxo-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-11-yl]phenyl]acetamide (CID 137238782) is N-[4-[7-fluoro-12-(2-methyl-1,2,4-triazol-3-yl)-4-oxo-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-11-yl]phenyl]acetamide.
What is the SMILES notation for N-[4-[7-fluoro-12-(2-methyl-1,2,4-triazol-3-yl)-4-oxo-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-11-yl]phenyl]acetamide?
The canonical SMILES for N-[4-[7-fluoro-12-(2-methyl-1,2,4-triazol-3-yl)-4-oxo-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-11-yl]phenyl]acetamide is CC(=O)Nc1ccc(C2Nc3cc(F)cc4c(=O)[nH]nc(c34)C2c2ncnn2C)cc1.
What is the InChIKey of N-[4-[7-fluoro-12-(2-methyl-1,2,4-triazol-3-yl)-4-oxo-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-11-yl]phenyl]acetamide?
The InChIKey is LDOZYNZAILTQCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN7O2/c1-10(30)25-13-5-3-11(4-6-13)18-17(20-23-9-24-29(20)2)19-16-14(21(31)28-27-19)7-12(22)8-15(16)26-18/h3-9,17-18,26H,1-2H3,(H,25,30)(H,28,31).
What are the key properties of N-[4-[7-fluoro-12-(2-methyl-1,2,4-triazol-3-yl)-4-oxo-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-11-yl]phenyl]acetamide?
N-[4-[7-fluoro-12-(2-methyl-1,2,4-triazol-3-yl)-4-oxo-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-11-yl]phenyl]acetamide has a molecular weight of 419.42 g/mol, XLogP of 2.45, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[7-fluoro-12-(2-methyl-1,2,4-triazol-3-yl)-4-oxo-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-11-yl]phenyl]acetamide is sourced from PubChem (CID 137238782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).