(5R,11R)-11-fluoro-5,13-dimethyl-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-14-one

C12H17FN4O — CID 155342772

IUPAC(5R,11R)-11-fluoro-5,13-dimethyl-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-14-one
SMILESC[C@@H]1Cc2nn3c(c2CN1)C(=O)N(C)C[C@@H](F)C3
InChIInChI=1S/C12H17FN4O/c1-7-3-10-9(4-14-7)11-12(18)16(2)5-8(13)6-17(11)15-10/h7-8,14H,3-6H2,1-2H3/t7-,8-/m1/s1
InChIKeyGWWBPUYQBCOSCF-HTQZYQBOSA-N
MW252.29 g/mol
LogP0.34
Rot. Bonds

About (5R,11R)-11-fluoro-5,13-dimethyl-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-14-one

(5R,11R)-11-fluoro-5,13-dimethyl-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-14-one (PubChem CID 155342772) has the molecular formula C12H17FN4O and a molecular weight of 252.29 g/mol. Its IUPAC name is (5R,11R)-11-fluoro-5,13-dimethyl-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-14-one.

Molecular Properties

Compound Name(5R,11R)-11-fluoro-5,13-dimethyl-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-14-one
PubChem CID155342772
Molecular FormulaC12H17FN4O
Molecular Weight252.29 g/mol
Exact Mass252.14
IUPAC Name(5R,11R)-11-fluoro-5,13-dimethyl-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-14-one
SMILESC[C@@H]1Cc2nn3c(c2CN1)C(=O)N(C)C[C@@H](F)C3
InChIInChI=1S/C12H17FN4O/c1-7-3-10-9(4-14-7)11-12(18)16(2)5-8(13)6-17(11)15-10/h7-8,14H,3-6H2,1-2H3/t7-,8-/m1/s1
InChIKeyGWWBPUYQBCOSCF-HTQZYQBOSA-N
XLogP0.34
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.29
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5R,11R)-11-fluoro-5,13-dimethyl-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-14-one?
The IUPAC name of (5R,11R)-11-fluoro-5,13-dimethyl-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-14-one (CID 155342772) is (5R,11R)-11-fluoro-5,13-dimethyl-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-14-one.
What is the SMILES notation for (5R,11R)-11-fluoro-5,13-dimethyl-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-14-one?
The canonical SMILES for (5R,11R)-11-fluoro-5,13-dimethyl-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-14-one is C[C@@H]1Cc2nn3c(c2CN1)C(=O)N(C)C[C@@H](F)C3.
What is the InChIKey of (5R,11R)-11-fluoro-5,13-dimethyl-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-14-one?
The InChIKey is GWWBPUYQBCOSCF-HTQZYQBOSA-N. The full InChI is InChI=1S/C12H17FN4O/c1-7-3-10-9(4-14-7)11-12(18)16(2)5-8(13)6-17(11)15-10/h7-8,14H,3-6H2,1-2H3/t7-,8-/m1/s1.
What are the key properties of (5R,11R)-11-fluoro-5,13-dimethyl-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-14-one?
(5R,11R)-11-fluoro-5,13-dimethyl-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-14-one has a molecular weight of 252.29 g/mol, XLogP of 0.34, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,11R)-11-fluoro-5,13-dimethyl-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-14-one is sourced from PubChem (CID 155342772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).