(11R)-13-butanoyl-8-methyl-5-(trifluoromethyl)-1,3,8,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-one

C17H21F3N4O2 — CID 167173525

IUPAC(11R)-13-butanoyl-8-methyl-5-(trifluoromethyl)-1,3,8,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-one
SMILESCCCC(=O)N1CCN2c3ncc(C(F)(F)F)cc3N(C)C(=O)C[C@@H]2C1
InChIInChI=1S/C17H21F3N4O2/c1-3-4-14(25)23-5-6-24-12(10-23)8-15(26)22(2)13-7-11(17(18,19)20)9-21-16(13)24/h7,9,12H,3-6,8,10H2,1-2H3/t12-/m1/s1
InChIKeyOGQQOMIKTLQEGU-GFCCVEGCSA-N
MW370.38 g/mol
LogP2.28
Rot. Bonds2

About (11R)-13-butanoyl-8-methyl-5-(trifluoromethyl)-1,3,8,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-one

(11R)-13-butanoyl-8-methyl-5-(trifluoromethyl)-1,3,8,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-one (PubChem CID 167173525) has the molecular formula C17H21F3N4O2 and a molecular weight of 370.38 g/mol. Its IUPAC name is (11R)-13-butanoyl-8-methyl-5-(trifluoromethyl)-1,3,8,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-one.

Molecular Properties

Compound Name(11R)-13-butanoyl-8-methyl-5-(trifluoromethyl)-1,3,8,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-one
PubChem CID167173525
Molecular FormulaC17H21F3N4O2
Molecular Weight370.38 g/mol
Exact Mass370.16
IUPAC Name(11R)-13-butanoyl-8-methyl-5-(trifluoromethyl)-1,3,8,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-one
SMILESCCCC(=O)N1CCN2c3ncc(C(F)(F)F)cc3N(C)C(=O)C[C@@H]2C1
InChIInChI=1S/C17H21F3N4O2/c1-3-4-14(25)23-5-6-24-12(10-23)8-15(26)22(2)13-7-11(17(18,19)20)9-21-16(13)24/h7,9,12H,3-6,8,10H2,1-2H3/t12-/m1/s1
InChIKeyOGQQOMIKTLQEGU-GFCCVEGCSA-N
XLogP2.28
TPSA56.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.38
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (11R)-13-butanoyl-8-methyl-5-(trifluoromethyl)-1,3,8,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (11R)-13-butanoyl-8-methyl-5-(trifluoromethyl)-1,3,8,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-one?
The IUPAC name of (11R)-13-butanoyl-8-methyl-5-(trifluoromethyl)-1,3,8,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-one (CID 167173525) is (11R)-13-butanoyl-8-methyl-5-(trifluoromethyl)-1,3,8,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-one.
What is the SMILES notation for (11R)-13-butanoyl-8-methyl-5-(trifluoromethyl)-1,3,8,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-one?
The canonical SMILES for (11R)-13-butanoyl-8-methyl-5-(trifluoromethyl)-1,3,8,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-one is CCCC(=O)N1CCN2c3ncc(C(F)(F)F)cc3N(C)C(=O)C[C@@H]2C1.
What is the InChIKey of (11R)-13-butanoyl-8-methyl-5-(trifluoromethyl)-1,3,8,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-one?
The InChIKey is OGQQOMIKTLQEGU-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H21F3N4O2/c1-3-4-14(25)23-5-6-24-12(10-23)8-15(26)22(2)13-7-11(17(18,19)20)9-21-16(13)24/h7,9,12H,3-6,8,10H2,1-2H3/t12-/m1/s1.
What are the key properties of (11R)-13-butanoyl-8-methyl-5-(trifluoromethyl)-1,3,8,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-one?
(11R)-13-butanoyl-8-methyl-5-(trifluoromethyl)-1,3,8,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-one has a molecular weight of 370.38 g/mol, XLogP of 2.28, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (11R)-13-butanoyl-8-methyl-5-(trifluoromethyl)-1,3,8,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-one is sourced from PubChem (CID 167173525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).