(1R,9S)-11-[(4-fluoro-3-methylphenyl)methyl]-5-(1H-imidazol-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C22H23FN4O — CID 172655383

IUPAC(1R,9S)-11-[(4-fluoro-3-methylphenyl)methyl]-5-(1H-imidazol-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCc1cc(CN2C[C@@H]3C[C@H](C2)c2ccc(-c4ncc[nH]4)c(=O)n2C3)ccc1F
InChIInChI=1S/C22H23FN4O/c1-14-8-15(2-4-19(14)23)10-26-11-16-9-17(13-26)20-5-3-18(21-24-6-7-25-21)22(28)27(20)12-16/h2-8,16-17H,9-13H2,1H3,(H,24,25)/t16-,17+/m0/s1
InChIKeyFAJSZSRRZXAOSO-DLBZAZTESA-N
MW378.45 g/mol
LogP3.31
Rot. Bonds3

About (1R,9S)-11-[(4-fluoro-3-methylphenyl)methyl]-5-(1H-imidazol-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1R,9S)-11-[(4-fluoro-3-methylphenyl)methyl]-5-(1H-imidazol-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 172655383) has the molecular formula C22H23FN4O and a molecular weight of 378.45 g/mol. Its IUPAC name is (1R,9S)-11-[(4-fluoro-3-methylphenyl)methyl]-5-(1H-imidazol-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1R,9S)-11-[(4-fluoro-3-methylphenyl)methyl]-5-(1H-imidazol-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID172655383
Molecular FormulaC22H23FN4O
Molecular Weight378.45 g/mol
Exact Mass378.19
IUPAC Name(1R,9S)-11-[(4-fluoro-3-methylphenyl)methyl]-5-(1H-imidazol-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCc1cc(CN2C[C@@H]3C[C@H](C2)c2ccc(-c4ncc[nH]4)c(=O)n2C3)ccc1F
InChIInChI=1S/C22H23FN4O/c1-14-8-15(2-4-19(14)23)10-26-11-16-9-17(13-26)20-5-3-18(21-24-6-7-25-21)22(28)27(20)12-16/h2-8,16-17H,9-13H2,1H3,(H,24,25)/t16-,17+/m0/s1
InChIKeyFAJSZSRRZXAOSO-DLBZAZTESA-N
XLogP3.31
TPSA53.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1R,9S)-11-[(4-fluoro-3-methylphenyl)methyl]-5-(1H-imidazol-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,9S)-11-[(4-fluoro-3-methylphenyl)methyl]-5-(1H-imidazol-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1R,9S)-11-[(4-fluoro-3-methylphenyl)methyl]-5-(1H-imidazol-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 172655383) is (1R,9S)-11-[(4-fluoro-3-methylphenyl)methyl]-5-(1H-imidazol-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1R,9S)-11-[(4-fluoro-3-methylphenyl)methyl]-5-(1H-imidazol-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1R,9S)-11-[(4-fluoro-3-methylphenyl)methyl]-5-(1H-imidazol-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is Cc1cc(CN2C[C@@H]3C[C@H](C2)c2ccc(-c4ncc[nH]4)c(=O)n2C3)ccc1F.
What is the InChIKey of (1R,9S)-11-[(4-fluoro-3-methylphenyl)methyl]-5-(1H-imidazol-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is FAJSZSRRZXAOSO-DLBZAZTESA-N. The full InChI is InChI=1S/C22H23FN4O/c1-14-8-15(2-4-19(14)23)10-26-11-16-9-17(13-26)20-5-3-18(21-24-6-7-25-21)22(28)27(20)12-16/h2-8,16-17H,9-13H2,1H3,(H,24,25)/t16-,17+/m0/s1.
What are the key properties of (1R,9S)-11-[(4-fluoro-3-methylphenyl)methyl]-5-(1H-imidazol-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1R,9S)-11-[(4-fluoro-3-methylphenyl)methyl]-5-(1H-imidazol-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 378.45 g/mol, XLogP of 3.31, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S)-11-[(4-fluoro-3-methylphenyl)methyl]-5-(1H-imidazol-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 172655383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).