(10S)-6,8-dimethyl-12-propan-2-yl-5-(trifluoromethyl)-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-9-one

C16H21F3N4O — CID 171587693

IUPAC(10S)-6,8-dimethyl-12-propan-2-yl-5-(trifluoromethyl)-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-9-one
SMILESCc1c(C(F)(F)F)cnc2c1N(C)C(=O)[C@@H]1CN(C(C)C)CCN21
InChIInChI=1S/C16H21F3N4O/c1-9(2)22-5-6-23-12(8-22)15(24)21(4)13-10(3)11(16(17,18)19)7-20-14(13)23/h7,9,12H,5-6,8H2,1-4H3/t12-/m0/s1
InChIKeyOUMRULXHNLQXPB-LBPRGKRZSA-N
MW342.37 g/mol
LogP2.28
Rot. Bonds1

About (10S)-6,8-dimethyl-12-propan-2-yl-5-(trifluoromethyl)-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-9-one

(10S)-6,8-dimethyl-12-propan-2-yl-5-(trifluoromethyl)-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-9-one (PubChem CID 171587693) has the molecular formula C16H21F3N4O and a molecular weight of 342.37 g/mol. Its IUPAC name is (10S)-6,8-dimethyl-12-propan-2-yl-5-(trifluoromethyl)-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-9-one.

Molecular Properties

Compound Name(10S)-6,8-dimethyl-12-propan-2-yl-5-(trifluoromethyl)-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-9-one
PubChem CID171587693
Molecular FormulaC16H21F3N4O
Molecular Weight342.37 g/mol
Exact Mass342.17
IUPAC Name(10S)-6,8-dimethyl-12-propan-2-yl-5-(trifluoromethyl)-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-9-one
SMILESCc1c(C(F)(F)F)cnc2c1N(C)C(=O)[C@@H]1CN(C(C)C)CCN21
InChIInChI=1S/C16H21F3N4O/c1-9(2)22-5-6-23-12(8-22)15(24)21(4)13-10(3)11(16(17,18)19)7-20-14(13)23/h7,9,12H,5-6,8H2,1-4H3/t12-/m0/s1
InChIKeyOUMRULXHNLQXPB-LBPRGKRZSA-N
XLogP2.28
TPSA39.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.37
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (10S)-6,8-dimethyl-12-propan-2-yl-5-(trifluoromethyl)-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-9-one with MolForge

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Related Compounds

(10S)-5-bromo-8-methyl-12-propan-2-yl-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one
CID 167172714
(10S)-5-chloro-8-methyl-12-propan-2-yl-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one
CID 167172722
(10R)-8-methyl-5-morpholin-4-yl-12-propan-2-yl-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one
CID 167173318
(10S)-12-propan-2-yl-5-(trifluoromethyl)-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one
CID 171587773
(10S)-5-chloro-8-ethyl-12-propan-2-yl-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one
CID 167172666
9-methyl-13-propan-2-yl-5-(trifluoromethyl)-1,3,9,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-8-one
CID 167173762
(10S)-8-methyl-12-propan-2-yl-5-(trifluoromethyl)-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene
CID 171587525
8-methyl-9-methylidene-5-(4-methylpiperazin-1-yl)-12-propan-2-yl-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene
CID 167173323
8-ethyl-11-propan-2-yl-5-(trifluoromethyl)-1,3,8,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene
CID 167172874
(10S)-8-methyl-12-prop-2-enoyl-5-(trifluoromethyl)-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one
CID 167172918
4-iodo-5,8-dimethyl-9-methylidene-12-propan-2-yl-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene
CID 167173701
(11S)-13-propan-2-yl-5-(trifluoromethyl)-9-oxa-1,3,6,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2,4,6-triene
CID 171587455

Frequently Asked Questions

What is the IUPAC name of (10S)-6,8-dimethyl-12-propan-2-yl-5-(trifluoromethyl)-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-9-one?
The IUPAC name of (10S)-6,8-dimethyl-12-propan-2-yl-5-(trifluoromethyl)-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-9-one (CID 171587693) is (10S)-6,8-dimethyl-12-propan-2-yl-5-(trifluoromethyl)-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-9-one.
What is the SMILES notation for (10S)-6,8-dimethyl-12-propan-2-yl-5-(trifluoromethyl)-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-9-one?
The canonical SMILES for (10S)-6,8-dimethyl-12-propan-2-yl-5-(trifluoromethyl)-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-9-one is Cc1c(C(F)(F)F)cnc2c1N(C)C(=O)[C@@H]1CN(C(C)C)CCN21.
What is the InChIKey of (10S)-6,8-dimethyl-12-propan-2-yl-5-(trifluoromethyl)-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-9-one?
The InChIKey is OUMRULXHNLQXPB-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H21F3N4O/c1-9(2)22-5-6-23-12(8-22)15(24)21(4)13-10(3)11(16(17,18)19)7-20-14(13)23/h7,9,12H,5-6,8H2,1-4H3/t12-/m0/s1.
What are the key properties of (10S)-6,8-dimethyl-12-propan-2-yl-5-(trifluoromethyl)-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-9-one?
(10S)-6,8-dimethyl-12-propan-2-yl-5-(trifluoromethyl)-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-9-one has a molecular weight of 342.37 g/mol, XLogP of 2.28, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (10S)-6,8-dimethyl-12-propan-2-yl-5-(trifluoromethyl)-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-9-one is sourced from PubChem (CID 171587693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).