11-(aminomethyl)-4-[[4-fluoro-3-(trifluoromethyl)anilino]-hydroxymethyl]-13-methyl-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-14-one

C20H24F4N6O2 — CID 156516472

IUPAC11-(aminomethyl)-4-[[4-fluoro-3-(trifluoromethyl)anilino]-hydroxymethyl]-13-methyl-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-14-one
SMILESCN1CC(CN)Cn2nc3c(c2C1=O)CN(C(O)Nc1ccc(F)c(C(F)(F)F)c1)CC3
InChIInChI=1S/C20H24F4N6O2/c1-28-8-11(7-25)9-30-17(18(28)31)13-10-29(5-4-16(13)27-30)19(32)26-12-2-3-15(21)14(6-12)20(22,23)24/h2-3,6,11,19,26,32H,4-5,7-10,25H2,1H3
InChIKeySWJRZFGOOWNOMD-UHFFFAOYSA-N
MW456.44 g/mol
LogP1.45
Rot. Bonds4

About 11-(aminomethyl)-4-[[4-fluoro-3-(trifluoromethyl)anilino]-hydroxymethyl]-13-methyl-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-14-one

11-(aminomethyl)-4-[[4-fluoro-3-(trifluoromethyl)anilino]-hydroxymethyl]-13-methyl-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-14-one (PubChem CID 156516472) has the molecular formula C20H24F4N6O2 and a molecular weight of 456.44 g/mol. Its IUPAC name is 11-(aminomethyl)-4-[[4-fluoro-3-(trifluoromethyl)anilino]-hydroxymethyl]-13-methyl-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-14-one.

Molecular Properties

Compound Name11-(aminomethyl)-4-[[4-fluoro-3-(trifluoromethyl)anilino]-hydroxymethyl]-13-methyl-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-14-one
PubChem CID156516472
Molecular FormulaC20H24F4N6O2
Molecular Weight456.44 g/mol
Exact Mass456.19
IUPAC Name11-(aminomethyl)-4-[[4-fluoro-3-(trifluoromethyl)anilino]-hydroxymethyl]-13-methyl-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-14-one
SMILESCN1CC(CN)Cn2nc3c(c2C1=O)CN(C(O)Nc1ccc(F)c(C(F)(F)F)c1)CC3
InChIInChI=1S/C20H24F4N6O2/c1-28-8-11(7-25)9-30-17(18(28)31)13-10-29(5-4-16(13)27-30)19(32)26-12-2-3-15(21)14(6-12)20(22,23)24/h2-3,6,11,19,26,32H,4-5,7-10,25H2,1H3
InChIKeySWJRZFGOOWNOMD-UHFFFAOYSA-N
XLogP1.45
TPSA99.65 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.44
LogP ≤ 51.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 11-(aminomethyl)-4-[[4-fluoro-3-(trifluoromethyl)anilino]-hydroxymethyl]-13-methyl-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-14-one?
The IUPAC name of 11-(aminomethyl)-4-[[4-fluoro-3-(trifluoromethyl)anilino]-hydroxymethyl]-13-methyl-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-14-one (CID 156516472) is 11-(aminomethyl)-4-[[4-fluoro-3-(trifluoromethyl)anilino]-hydroxymethyl]-13-methyl-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-14-one.
What is the SMILES notation for 11-(aminomethyl)-4-[[4-fluoro-3-(trifluoromethyl)anilino]-hydroxymethyl]-13-methyl-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-14-one?
The canonical SMILES for 11-(aminomethyl)-4-[[4-fluoro-3-(trifluoromethyl)anilino]-hydroxymethyl]-13-methyl-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-14-one is CN1CC(CN)Cn2nc3c(c2C1=O)CN(C(O)Nc1ccc(F)c(C(F)(F)F)c1)CC3.
What is the InChIKey of 11-(aminomethyl)-4-[[4-fluoro-3-(trifluoromethyl)anilino]-hydroxymethyl]-13-methyl-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-14-one?
The InChIKey is SWJRZFGOOWNOMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F4N6O2/c1-28-8-11(7-25)9-30-17(18(28)31)13-10-29(5-4-16(13)27-30)19(32)26-12-2-3-15(21)14(6-12)20(22,23)24/h2-3,6,11,19,26,32H,4-5,7-10,25H2,1H3.
What are the key properties of 11-(aminomethyl)-4-[[4-fluoro-3-(trifluoromethyl)anilino]-hydroxymethyl]-13-methyl-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-14-one?
11-(aminomethyl)-4-[[4-fluoro-3-(trifluoromethyl)anilino]-hydroxymethyl]-13-methyl-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-14-one has a molecular weight of 456.44 g/mol, XLogP of 1.45, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(aminomethyl)-4-[[4-fluoro-3-(trifluoromethyl)anilino]-hydroxymethyl]-13-methyl-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-14-one is sourced from PubChem (CID 156516472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).