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

C20H20FN5O — CID 172665780

IUPAC(1R,9S)-11-[(5-fluoro-2-pyridinyl)methyl]-5-(1H-imidazol-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESO=c1c(-c2ncc[nH]2)ccc2n1C[C@H]1C[C@@H]2CN(Cc2ccc(F)cn2)C1
InChIInChI=1S/C20H20FN5O/c21-15-1-2-16(24-8-15)12-25-9-13-7-14(11-25)18-4-3-17(19-22-5-6-23-19)20(27)26(18)10-13/h1-6,8,13-14H,7,9-12H2,(H,22,23)/t13-,14+/m0/s1
InChIKeyXIGXNDGCBMDBBY-UONOGXRCSA-N
MW365.41 g/mol
LogP2.39
Rot. Bonds3

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

(1R,9S)-11-[(5-fluoro-2-pyridinyl)methyl]-5-(1H-imidazol-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 172665780) has the molecular formula C20H20FN5O and a molecular weight of 365.41 g/mol. Its IUPAC name is (1R,9S)-11-[(5-fluoro-2-pyridinyl)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-[(5-fluoro-2-pyridinyl)methyl]-5-(1H-imidazol-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID172665780
Molecular FormulaC20H20FN5O
Molecular Weight365.41 g/mol
Exact Mass365.17
IUPAC Name(1R,9S)-11-[(5-fluoro-2-pyridinyl)methyl]-5-(1H-imidazol-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESO=c1c(-c2ncc[nH]2)ccc2n1C[C@H]1C[C@@H]2CN(Cc2ccc(F)cn2)C1
InChIInChI=1S/C20H20FN5O/c21-15-1-2-16(24-8-15)12-25-9-13-7-14(11-25)18-4-3-17(19-22-5-6-23-19)20(27)26(18)10-13/h1-6,8,13-14H,7,9-12H2,(H,22,23)/t13-,14+/m0/s1
InChIKeyXIGXNDGCBMDBBY-UONOGXRCSA-N
XLogP2.39
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.41
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1R,9S)-11-[(5-fluoro-2-pyridinyl)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-[(5-fluoro-2-pyridinyl)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-[(5-fluoro-2-pyridinyl)methyl]-5-(1H-imidazol-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 172665780) is (1R,9S)-11-[(5-fluoro-2-pyridinyl)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-[(5-fluoro-2-pyridinyl)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-[(5-fluoro-2-pyridinyl)methyl]-5-(1H-imidazol-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is O=c1c(-c2ncc[nH]2)ccc2n1C[C@H]1C[C@@H]2CN(Cc2ccc(F)cn2)C1.
What is the InChIKey of (1R,9S)-11-[(5-fluoro-2-pyridinyl)methyl]-5-(1H-imidazol-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is XIGXNDGCBMDBBY-UONOGXRCSA-N. The full InChI is InChI=1S/C20H20FN5O/c21-15-1-2-16(24-8-15)12-25-9-13-7-14(11-25)18-4-3-17(19-22-5-6-23-19)20(27)26(18)10-13/h1-6,8,13-14H,7,9-12H2,(H,22,23)/t13-,14+/m0/s1.
What are the key properties of (1R,9S)-11-[(5-fluoro-2-pyridinyl)methyl]-5-(1H-imidazol-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1R,9S)-11-[(5-fluoro-2-pyridinyl)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 365.41 g/mol, XLogP of 2.39, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S)-11-[(5-fluoro-2-pyridinyl)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 172665780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).