11-(6-ethyl-5-fluoropyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C17H19FN4O — CID 146077817

IUPAC11-(6-ethyl-5-fluoropyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCCc1ncnc(N2CC3CC(C2)c2cccc(=O)n2C3)c1F
InChIInChI=1S/C17H19FN4O/c1-2-13-16(18)17(20-10-19-13)21-7-11-6-12(9-21)14-4-3-5-15(23)22(14)8-11/h3-5,10-12H,2,6-9H2,1H3
InChIKeyLROVGGXLMXAKEU-UHFFFAOYSA-N
MW314.36 g/mol
LogP1.96
Rot. Bonds2

About 11-(6-ethyl-5-fluoropyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

11-(6-ethyl-5-fluoropyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 146077817) has the molecular formula C17H19FN4O and a molecular weight of 314.36 g/mol. Its IUPAC name is 11-(6-ethyl-5-fluoropyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name11-(6-ethyl-5-fluoropyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID146077817
Molecular FormulaC17H19FN4O
Molecular Weight314.36 g/mol
Exact Mass314.15
IUPAC Name11-(6-ethyl-5-fluoropyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCCc1ncnc(N2CC3CC(C2)c2cccc(=O)n2C3)c1F
InChIInChI=1S/C17H19FN4O/c1-2-13-16(18)17(20-10-19-13)21-7-11-6-12(9-21)14-4-3-5-15(23)22(14)8-11/h3-5,10-12H,2,6-9H2,1H3
InChIKeyLROVGGXLMXAKEU-UHFFFAOYSA-N
XLogP1.96
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 11-(6-ethyl-5-fluoropyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S,5S)-3-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-1,2,3,4,5,6-hexahydro-8H-1,5-methanopyrido[1,2-a][1,5]diazocin-8-one
CID 56916957
11-[4-(3,3,3-Trifluoropropyl)pyrimidin-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 76440138
3-[(1-{6-methyl-5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-4-yl}piperidin-4-yl)methyl]-6-(trifluoromethyl)-3,4-dihydropyrimidin-4-one
CID 126943693
6-(difluoromethyl)-3-[(1-{6-methyl-5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-4-yl}piperidin-4-yl)methyl]-3,4-dihydropyrimidin-4-one
CID 126944107
(1R,9S)-11-(6-chloro-5-fluoropyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 136589352
4-[1-(6-ethyl-5-fluoro-4-pyrimidinyl)-4-piperidinyl]-2(1H)-pyridinone
CID 138386717
6-[4-(6-Cyclopropyl-5-fluoropyrimidin-4-yl)piperazin-1-yl]-3-methyl-3,4-dihydropyrimidin-4-one
CID 145875650
11-[2-Methyl-6-(trifluoromethyl)pyrimidin-4-yl]-7,11-diazatricyclo[7.3.1.0^{2,7}]trideca-2,4-dien-6-one
CID 146077818
4-[4-(4,4-Difluoropiperidine-1-carbonyl)piperidin-1-yl]-6-ethylpyrimidine
CID 155975867
3-[2-(3-{[5-Fluoro-6-(propan-2-yl)pyrimidin-4-yl](methyl)amino}piperidin-1-yl)-2-oxoethyl]-6-methyl-3,4-dihydropyrimidin-4-one
CID 156006058
4-[(4-{[(6-Cyclopropyl-5-fluoropyrimidin-4-yl)(methyl)amino]methyl}piperidin-1-yl)methyl]-1-methyl-1,2-dihydropyridin-2-one
CID 163350374
2-(4-{[(6-cyclopropyl-5-fluoropyrimidin-4-yl)(methyl)amino]methyl}piperidin-1-yl)-4H-pyrido[1,2-a]pyrimidin-4-one
CID 163350786

Frequently Asked Questions

What is the IUPAC name of 11-(6-ethyl-5-fluoropyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of 11-(6-ethyl-5-fluoropyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 146077817) is 11-(6-ethyl-5-fluoropyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for 11-(6-ethyl-5-fluoropyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for 11-(6-ethyl-5-fluoropyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is CCc1ncnc(N2CC3CC(C2)c2cccc(=O)n2C3)c1F.
What is the InChIKey of 11-(6-ethyl-5-fluoropyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is LROVGGXLMXAKEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN4O/c1-2-13-16(18)17(20-10-19-13)21-7-11-6-12(9-21)14-4-3-5-15(23)22(14)8-11/h3-5,10-12H,2,6-9H2,1H3.
What are the key properties of 11-(6-ethyl-5-fluoropyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
11-(6-ethyl-5-fluoropyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 314.36 g/mol, XLogP of 1.96, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(6-ethyl-5-fluoropyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 146077817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).