(11R,12S)-7-fluoro-12-(1-methylimidazol-2-yl)-11-phenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one

C20H16FN5O — CID 135924351

IUPAC(11R,12S)-7-fluoro-12-(1-methylimidazol-2-yl)-11-phenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one
SMILESCn1ccnc1[C@@H]1c2n[nH]c(=O)c3cc(F)cc(c23)N[C@H]1c1ccccc1
InChIInChI=1S/C20H16FN5O/c1-26-8-7-22-19(26)16-17(11-5-3-2-4-6-11)23-14-10-12(21)9-13-15(14)18(16)24-25-20(13)27/h2-10,16-17,23H,1H3,(H,25,27)/t16-,17-/m0/s1
InChIKeyJMRVJHACGJMVJK-IRXDYDNUSA-N
MW361.38 g/mol
LogP3.09
Rot. Bonds2

About (11R,12S)-7-fluoro-12-(1-methylimidazol-2-yl)-11-phenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one

(11R,12S)-7-fluoro-12-(1-methylimidazol-2-yl)-11-phenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one (PubChem CID 135924351) has the molecular formula C20H16FN5O and a molecular weight of 361.38 g/mol. Its IUPAC name is (11R,12S)-7-fluoro-12-(1-methylimidazol-2-yl)-11-phenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one.

Molecular Properties

Compound Name(11R,12S)-7-fluoro-12-(1-methylimidazol-2-yl)-11-phenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one
PubChem CID135924351
Molecular FormulaC20H16FN5O
Molecular Weight361.38 g/mol
Exact Mass361.13
IUPAC Name(11R,12S)-7-fluoro-12-(1-methylimidazol-2-yl)-11-phenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one
SMILESCn1ccnc1[C@@H]1c2n[nH]c(=O)c3cc(F)cc(c23)N[C@H]1c1ccccc1
InChIInChI=1S/C20H16FN5O/c1-26-8-7-22-19(26)16-17(11-5-3-2-4-6-11)23-14-10-12(21)9-13-15(14)18(16)24-25-20(13)27/h2-10,16-17,23H,1H3,(H,25,27)/t16-,17-/m0/s1
InChIKeyJMRVJHACGJMVJK-IRXDYDNUSA-N
XLogP3.09
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.38
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (11R,12S)-7-fluoro-12-(1-methylimidazol-2-yl)-11-phenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one?
The IUPAC name of (11R,12S)-7-fluoro-12-(1-methylimidazol-2-yl)-11-phenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one (CID 135924351) is (11R,12S)-7-fluoro-12-(1-methylimidazol-2-yl)-11-phenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one.
What is the SMILES notation for (11R,12S)-7-fluoro-12-(1-methylimidazol-2-yl)-11-phenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one?
The canonical SMILES for (11R,12S)-7-fluoro-12-(1-methylimidazol-2-yl)-11-phenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one is Cn1ccnc1[C@@H]1c2n[nH]c(=O)c3cc(F)cc(c23)N[C@H]1c1ccccc1.
What is the InChIKey of (11R,12S)-7-fluoro-12-(1-methylimidazol-2-yl)-11-phenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one?
The InChIKey is JMRVJHACGJMVJK-IRXDYDNUSA-N. The full InChI is InChI=1S/C20H16FN5O/c1-26-8-7-22-19(26)16-17(11-5-3-2-4-6-11)23-14-10-12(21)9-13-15(14)18(16)24-25-20(13)27/h2-10,16-17,23H,1H3,(H,25,27)/t16-,17-/m0/s1.
What are the key properties of (11R,12S)-7-fluoro-12-(1-methylimidazol-2-yl)-11-phenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one?
(11R,12S)-7-fluoro-12-(1-methylimidazol-2-yl)-11-phenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one has a molecular weight of 361.38 g/mol, XLogP of 3.09, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (11R,12S)-7-fluoro-12-(1-methylimidazol-2-yl)-11-phenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one is sourced from PubChem (CID 135924351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).