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

C21H25FN6O — CID 110201170

IUPAC[14-(4-fluorophenyl)-1,8,12,13-tetrazabicyclo[9.3.0]tetradeca-11,13-dien-8-yl]-(1-methylpyrazol-4-yl)methanone
SMILESCn1cc(C(=O)N2CCCCCCn3c(nnc3-c3ccc(F)cc3)CC2)cn1
InChIInChI=1S/C21H25FN6O/c1-26-15-17(14-23-26)21(29)27-11-4-2-3-5-12-28-19(10-13-27)24-25-20(28)16-6-8-18(22)9-7-16/h6-9,14-15H,2-5,10-13H2,1H3
InChIKeyHTIMWWLNGYMDAV-UHFFFAOYSA-N
MW396.47 g/mol
LogP3.08
Rot. Bonds2

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

[14-(4-fluorophenyl)-1,8,12,13-tetrazabicyclo[9.3.0]tetradeca-11,13-dien-8-yl]-(1-methylpyrazol-4-yl)methanone (PubChem CID 110201170) has the molecular formula C21H25FN6O and a molecular weight of 396.47 g/mol. Its IUPAC name is [14-(4-fluorophenyl)-1,8,12,13-tetrazabicyclo[9.3.0]tetradeca-11,13-dien-8-yl]-(1-methylpyrazol-4-yl)methanone.

Molecular Properties

Compound Name[14-(4-fluorophenyl)-1,8,12,13-tetrazabicyclo[9.3.0]tetradeca-11,13-dien-8-yl]-(1-methylpyrazol-4-yl)methanone
PubChem CID110201170
Molecular FormulaC21H25FN6O
Molecular Weight396.47 g/mol
Exact Mass396.21
IUPAC Name[14-(4-fluorophenyl)-1,8,12,13-tetrazabicyclo[9.3.0]tetradeca-11,13-dien-8-yl]-(1-methylpyrazol-4-yl)methanone
SMILESCn1cc(C(=O)N2CCCCCCn3c(nnc3-c3ccc(F)cc3)CC2)cn1
InChIInChI=1S/C21H25FN6O/c1-26-15-17(14-23-26)21(29)27-11-4-2-3-5-12-28-19(10-13-27)24-25-20(28)16-6-8-18(22)9-7-16/h6-9,14-15H,2-5,10-13H2,1H3
InChIKeyHTIMWWLNGYMDAV-UHFFFAOYSA-N
XLogP3.08
TPSA68.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [14-(4-fluorophenyl)-1,8,12,13-tetrazabicyclo[9.3.0]tetradeca-11,13-dien-8-yl]-(1-methylpyrazol-4-yl)methanone with MolForge

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Related Compounds

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N-(cyanomethyl)-5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
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US9782415, Example 39
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US10829492, Example 3
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Frequently Asked Questions

What is the IUPAC name of [14-(4-fluorophenyl)-1,8,12,13-tetrazabicyclo[9.3.0]tetradeca-11,13-dien-8-yl]-(1-methylpyrazol-4-yl)methanone?
The IUPAC name of [14-(4-fluorophenyl)-1,8,12,13-tetrazabicyclo[9.3.0]tetradeca-11,13-dien-8-yl]-(1-methylpyrazol-4-yl)methanone (CID 110201170) is [14-(4-fluorophenyl)-1,8,12,13-tetrazabicyclo[9.3.0]tetradeca-11,13-dien-8-yl]-(1-methylpyrazol-4-yl)methanone.
What is the SMILES notation for [14-(4-fluorophenyl)-1,8,12,13-tetrazabicyclo[9.3.0]tetradeca-11,13-dien-8-yl]-(1-methylpyrazol-4-yl)methanone?
The canonical SMILES for [14-(4-fluorophenyl)-1,8,12,13-tetrazabicyclo[9.3.0]tetradeca-11,13-dien-8-yl]-(1-methylpyrazol-4-yl)methanone is Cn1cc(C(=O)N2CCCCCCn3c(nnc3-c3ccc(F)cc3)CC2)cn1.
What is the InChIKey of [14-(4-fluorophenyl)-1,8,12,13-tetrazabicyclo[9.3.0]tetradeca-11,13-dien-8-yl]-(1-methylpyrazol-4-yl)methanone?
The InChIKey is HTIMWWLNGYMDAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN6O/c1-26-15-17(14-23-26)21(29)27-11-4-2-3-5-12-28-19(10-13-27)24-25-20(28)16-6-8-18(22)9-7-16/h6-9,14-15H,2-5,10-13H2,1H3.
What are the key properties of [14-(4-fluorophenyl)-1,8,12,13-tetrazabicyclo[9.3.0]tetradeca-11,13-dien-8-yl]-(1-methylpyrazol-4-yl)methanone?
[14-(4-fluorophenyl)-1,8,12,13-tetrazabicyclo[9.3.0]tetradeca-11,13-dien-8-yl]-(1-methylpyrazol-4-yl)methanone has a molecular weight of 396.47 g/mol, XLogP of 3.08, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [14-(4-fluorophenyl)-1,8,12,13-tetrazabicyclo[9.3.0]tetradeca-11,13-dien-8-yl]-(1-methylpyrazol-4-yl)methanone is sourced from PubChem (CID 110201170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).