1-[14-(4-fluorophenyl)-1,8,12,13-tetrazabicyclo[9.3.0]tetradeca-11,13-dien-8-yl]propan-1-one

C19H25FN4O — CID 110201165

IUPAC1-[14-(4-fluorophenyl)-1,8,12,13-tetrazabicyclo[9.3.0]tetradeca-11,13-dien-8-yl]propan-1-one
SMILESCCC(=O)N1CCCCCCn2c(nnc2-c2ccc(F)cc2)CC1
InChIInChI=1S/C19H25FN4O/c1-2-18(25)23-12-5-3-4-6-13-24-17(11-14-23)21-22-19(24)15-7-9-16(20)10-8-15/h7-10H,2-6,11-14H2,1H3
InChIKeyXRYXYJFVKMNWON-UHFFFAOYSA-N
MW344.43 g/mol
LogP3.44
Rot. Bonds2

About 1-[14-(4-fluorophenyl)-1,8,12,13-tetrazabicyclo[9.3.0]tetradeca-11,13-dien-8-yl]propan-1-one

1-[14-(4-fluorophenyl)-1,8,12,13-tetrazabicyclo[9.3.0]tetradeca-11,13-dien-8-yl]propan-1-one (PubChem CID 110201165) has the molecular formula C19H25FN4O and a molecular weight of 344.43 g/mol. Its IUPAC name is 1-[14-(4-fluorophenyl)-1,8,12,13-tetrazabicyclo[9.3.0]tetradeca-11,13-dien-8-yl]propan-1-one.

Molecular Properties

Compound Name1-[14-(4-fluorophenyl)-1,8,12,13-tetrazabicyclo[9.3.0]tetradeca-11,13-dien-8-yl]propan-1-one
PubChem CID110201165
Molecular FormulaC19H25FN4O
Molecular Weight344.43 g/mol
Exact Mass344.20
IUPAC Name1-[14-(4-fluorophenyl)-1,8,12,13-tetrazabicyclo[9.3.0]tetradeca-11,13-dien-8-yl]propan-1-one
SMILESCCC(=O)N1CCCCCCn2c(nnc2-c2ccc(F)cc2)CC1
InChIInChI=1S/C19H25FN4O/c1-2-18(25)23-12-5-3-4-6-13-24-17(11-14-23)21-22-19(24)15-7-9-16(20)10-8-15/h7-10H,2-6,11-14H2,1H3
InChIKeyXRYXYJFVKMNWON-UHFFFAOYSA-N
XLogP3.44
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.43
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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1-[2-[[5-(2-Fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrrolidin-2-one
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N-[(1S)-3-[4-(3-isopropyl-5-methyl-1,2,4-triazol-4-yl)-1-piperidyl]-1-phenyl-butyl]acetamide
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CID 44564884
N-[(1S)-3-[4-(3-isopropyl-5-methyl-1,2,4-triazol-4-yl)-1-piperidyl]-1-phenyl-butyl]-2-methyl-propanamide
CID 44564887
N~1~-{2-[5-(3,4-difluorophenyl)-1H-1,2,4-triazol-3-yl]ethyl}-1-cyclohexanecarboxamide
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1-(2-Methylcyclohexyl)-3-[2-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)ethyl]urea
CID 156009923
1-(2-Methylcyclohexyl)-3-[3-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)propyl]urea
CID 135368471
N-cyclohexyl-2-{[5-(2-fluorophenyl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
CID 6463821
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Frequently Asked Questions

What is the IUPAC name of 1-[14-(4-fluorophenyl)-1,8,12,13-tetrazabicyclo[9.3.0]tetradeca-11,13-dien-8-yl]propan-1-one?
The IUPAC name of 1-[14-(4-fluorophenyl)-1,8,12,13-tetrazabicyclo[9.3.0]tetradeca-11,13-dien-8-yl]propan-1-one (CID 110201165) is 1-[14-(4-fluorophenyl)-1,8,12,13-tetrazabicyclo[9.3.0]tetradeca-11,13-dien-8-yl]propan-1-one.
What is the SMILES notation for 1-[14-(4-fluorophenyl)-1,8,12,13-tetrazabicyclo[9.3.0]tetradeca-11,13-dien-8-yl]propan-1-one?
The canonical SMILES for 1-[14-(4-fluorophenyl)-1,8,12,13-tetrazabicyclo[9.3.0]tetradeca-11,13-dien-8-yl]propan-1-one is CCC(=O)N1CCCCCCn2c(nnc2-c2ccc(F)cc2)CC1.
What is the InChIKey of 1-[14-(4-fluorophenyl)-1,8,12,13-tetrazabicyclo[9.3.0]tetradeca-11,13-dien-8-yl]propan-1-one?
The InChIKey is XRYXYJFVKMNWON-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25FN4O/c1-2-18(25)23-12-5-3-4-6-13-24-17(11-14-23)21-22-19(24)15-7-9-16(20)10-8-15/h7-10H,2-6,11-14H2,1H3.
What are the key properties of 1-[14-(4-fluorophenyl)-1,8,12,13-tetrazabicyclo[9.3.0]tetradeca-11,13-dien-8-yl]propan-1-one?
1-[14-(4-fluorophenyl)-1,8,12,13-tetrazabicyclo[9.3.0]tetradeca-11,13-dien-8-yl]propan-1-one has a molecular weight of 344.43 g/mol, XLogP of 3.44, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[14-(4-fluorophenyl)-1,8,12,13-tetrazabicyclo[9.3.0]tetradeca-11,13-dien-8-yl]propan-1-one is sourced from PubChem (CID 110201165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).