(1R,8S,9S)-11-[(5-fluoro-2-pyrazol-1-ylphenyl)methyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C24H27FN4O — CID 164695471

IUPAC(1R,8S,9S)-11-[(5-fluoro-2-pyrazol-1-ylphenyl)methyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCCC[C@H]1[C@H]2C[C@H](CN(Cc3cc(F)ccc3-n3cccn3)C2)c2cccc(=O)n21
InChIInChI=1S/C24H27FN4O/c1-2-5-22-17-12-18(23-6-3-7-24(30)29(22)23)15-27(14-17)16-19-13-20(25)8-9-21(19)28-11-4-10-26-28/h3-4,6-11,13,17-18,22H,2,5,12,14-16H2,1H3/t17-,18+,22-/m0/s1
InChIKeyXLMLEMVAAFMUCR-SVMVAKDDSA-N
MW406.51 g/mol
LogP4.13
Rot. Bonds5

About (1R,8S,9S)-11-[(5-fluoro-2-pyrazol-1-ylphenyl)methyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1R,8S,9S)-11-[(5-fluoro-2-pyrazol-1-ylphenyl)methyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 164695471) has the molecular formula C24H27FN4O and a molecular weight of 406.51 g/mol. Its IUPAC name is (1R,8S,9S)-11-[(5-fluoro-2-pyrazol-1-ylphenyl)methyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1R,8S,9S)-11-[(5-fluoro-2-pyrazol-1-ylphenyl)methyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID164695471
Molecular FormulaC24H27FN4O
Molecular Weight406.51 g/mol
Exact Mass406.22
IUPAC Name(1R,8S,9S)-11-[(5-fluoro-2-pyrazol-1-ylphenyl)methyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCCC[C@H]1[C@H]2C[C@H](CN(Cc3cc(F)ccc3-n3cccn3)C2)c2cccc(=O)n21
InChIInChI=1S/C24H27FN4O/c1-2-5-22-17-12-18(23-6-3-7-24(30)29(22)23)15-27(14-17)16-19-13-20(25)8-9-21(19)28-11-4-10-26-28/h3-4,6-11,13,17-18,22H,2,5,12,14-16H2,1H3/t17-,18+,22-/m0/s1
InChIKeyXLMLEMVAAFMUCR-SVMVAKDDSA-N
XLogP4.13
TPSA43.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.51
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1R,8S,9S)-11-[(5-fluoro-2-pyrazol-1-ylphenyl)methyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one with MolForge

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Related Compounds

(1R,8S,9S)-11-[(1-methylpyrrolo[2,3-b]pyridin-3-yl)methyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 164688574
4-[(5-fluoro-2-pyrazol-1-ylphenyl)methyl]-2,6-dimethylmorpholine
CID 156608964
N-[[(1R,8R,9S)-11-[(4-fluoro-2-methoxyphenyl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-8-yl]methyl]acetamide
CID 169414572
(1R,8R,9S)-11-[(2-amino-3-pyridinyl)methyl]-8-[(dimethylamino)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 169416355
(1R,8S,9S)-11-(cyclobutanecarbonyl)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 163314356
N,N-dimethyl-3-[(1R,8S,9S)-6-oxo-8-propyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]propane-1-sulfonamide
CID 164688597
(1R,8S,9S)-11-[(3-fluoro-4-methoxyphenyl)methyl]-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 164695726
1-[1-[(5-fluoro-2-pyrazol-1-ylphenyl)methyl]piperidin-4-yl]ethane-1,2-diol
CID 137341336
methyl 2-[[(1R,8S,9S)-6-oxo-8-propyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-1,3-oxazole-4-carboxylate
CID 164695950
2-[4-[(5-fluoro-2-pyrazol-1-ylphenyl)methyl]-1-methylpiperazin-2-yl]ethanol
CID 45179635
(1R,8S,9S)-11-[3-[(2-fluorophenyl)methyl]azetidine-3-carbonyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 164695113
(1R,8S,9S)-11-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 163312706

Frequently Asked Questions

What is the IUPAC name of (1R,8S,9S)-11-[(5-fluoro-2-pyrazol-1-ylphenyl)methyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1R,8S,9S)-11-[(5-fluoro-2-pyrazol-1-ylphenyl)methyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 164695471) is (1R,8S,9S)-11-[(5-fluoro-2-pyrazol-1-ylphenyl)methyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1R,8S,9S)-11-[(5-fluoro-2-pyrazol-1-ylphenyl)methyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1R,8S,9S)-11-[(5-fluoro-2-pyrazol-1-ylphenyl)methyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is CCC[C@H]1[C@H]2C[C@H](CN(Cc3cc(F)ccc3-n3cccn3)C2)c2cccc(=O)n21.
What is the InChIKey of (1R,8S,9S)-11-[(5-fluoro-2-pyrazol-1-ylphenyl)methyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is XLMLEMVAAFMUCR-SVMVAKDDSA-N. The full InChI is InChI=1S/C24H27FN4O/c1-2-5-22-17-12-18(23-6-3-7-24(30)29(22)23)15-27(14-17)16-19-13-20(25)8-9-21(19)28-11-4-10-26-28/h3-4,6-11,13,17-18,22H,2,5,12,14-16H2,1H3/t17-,18+,22-/m0/s1.
What are the key properties of (1R,8S,9S)-11-[(5-fluoro-2-pyrazol-1-ylphenyl)methyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1R,8S,9S)-11-[(5-fluoro-2-pyrazol-1-ylphenyl)methyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 406.51 g/mol, XLogP of 4.13, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,8S,9S)-11-[(5-fluoro-2-pyrazol-1-ylphenyl)methyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 164695471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).