4-(2-fluorophenyl)-12-propanoyl-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one

C18H17FN4O2 — CID 11067772

IUPAC4-(2-fluorophenyl)-12-propanoyl-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one
SMILESCCC(=O)N1CCc2[nH]c(=O)n3cc(-c4ccccc4F)nc3c2C1
InChIInChI=1S/C18H17FN4O2/c1-2-16(24)22-8-7-14-12(9-22)17-20-15(10-23(17)18(25)21-14)11-5-3-4-6-13(11)19/h3-6,10H,2,7-9H2,1H3,(H,21,25)
InChIKeyDVNQGDSJUVPOBU-UHFFFAOYSA-N
MW340.36 g/mol
LogP2.12
Rot. Bonds2

About 4-(2-fluorophenyl)-12-propanoyl-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one

4-(2-fluorophenyl)-12-propanoyl-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one (PubChem CID 11067772) has the molecular formula C18H17FN4O2 and a molecular weight of 340.36 g/mol. Its IUPAC name is 4-(2-fluorophenyl)-12-propanoyl-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one.

Molecular Properties

Compound Name4-(2-fluorophenyl)-12-propanoyl-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one
PubChem CID11067772
Molecular FormulaC18H17FN4O2
Molecular Weight340.36 g/mol
Exact Mass340.13
IUPAC Name4-(2-fluorophenyl)-12-propanoyl-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one
SMILESCCC(=O)N1CCc2[nH]c(=O)n3cc(-c4ccccc4F)nc3c2C1
InChIInChI=1S/C18H17FN4O2/c1-2-16(24)22-8-7-14-12(9-22)17-20-15(10-23(17)18(25)21-14)11-5-3-4-6-13(11)19/h3-6,10H,2,7-9H2,1H3,(H,21,25)
InChIKeyDVNQGDSJUVPOBU-UHFFFAOYSA-N
XLogP2.12
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.36
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Cbs-3595
CID 11639342
4-(2-Fluorophenyl)-12-(pyridin-4-ylmethyl)-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one
CID 9976743
4-(2-Fluorophenyl)-12-(thiophen-2-ylmethyl)-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one
CID 10927005
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CID 11047145
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CID 44444866
2-(8-Fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-4-one
CID 89740696
3-(3-benzylimidazo[4,5-b]pyridin-2-yl)-N-[(4-fluorophenyl)methyl]propanamide
CID 20867290
Stm2457
CID 155167581
(3R)-3-amino-4-(3,4-difluorophenyl)-1-[8-(4-fluorophenyl)-2-(trifluoromethyl)-5H,6H,7H,8H-imidazo[1,2-a]pyrazin-7-yl]butan-1-one
CID 10238900
12-(3-Fluorobenzoyl)-4-(2-fluorophenyl)-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one
CID 44364907

Frequently Asked Questions

What is the IUPAC name of 4-(2-fluorophenyl)-12-propanoyl-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one?
The IUPAC name of 4-(2-fluorophenyl)-12-propanoyl-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one (CID 11067772) is 4-(2-fluorophenyl)-12-propanoyl-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one.
What is the SMILES notation for 4-(2-fluorophenyl)-12-propanoyl-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one?
The canonical SMILES for 4-(2-fluorophenyl)-12-propanoyl-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one is CCC(=O)N1CCc2[nH]c(=O)n3cc(-c4ccccc4F)nc3c2C1.
What is the InChIKey of 4-(2-fluorophenyl)-12-propanoyl-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one?
The InChIKey is DVNQGDSJUVPOBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN4O2/c1-2-16(24)22-8-7-14-12(9-22)17-20-15(10-23(17)18(25)21-14)11-5-3-4-6-13(11)19/h3-6,10H,2,7-9H2,1H3,(H,21,25).
What are the key properties of 4-(2-fluorophenyl)-12-propanoyl-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one?
4-(2-fluorophenyl)-12-propanoyl-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one has a molecular weight of 340.36 g/mol, XLogP of 2.12, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluorophenyl)-12-propanoyl-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one is sourced from PubChem (CID 11067772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).