(6S)-13-(ethylamino)-8-[3-ethyl-4-oxo-2-(trifluoromethyl)quinazolin-8-yl]-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one

C23H24F3N7O2 — CID 90004372

IUPAC(6S)-13-(ethylamino)-8-[3-ethyl-4-oxo-2-(trifluoromethyl)quinazolin-8-yl]-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one
SMILESCCNc1ncc2c(n1)N1CCC[C@H]1CN(c1cccc3c(=O)n(CC)c(C(F)(F)F)nc13)C2=O
InChIInChI=1S/C23H24F3N7O2/c1-3-27-22-28-11-15-18(30-22)32-10-6-7-13(32)12-33(20(15)35)16-9-5-8-14-17(16)29-21(23(24,25)26)31(4-2)19(14)34/h5,8-9,11,13H,3-4,6-7,10,12H2,1-2H3,(H,27,28,30)/t13-/m0/s1
InChIKeyAUIDIOWARSEGIG-ZDUSSCGKSA-N
MW487.49 g/mol
LogP3.29
Rot. Bonds4

About (6S)-13-(ethylamino)-8-[3-ethyl-4-oxo-2-(trifluoromethyl)quinazolin-8-yl]-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one

(6S)-13-(ethylamino)-8-[3-ethyl-4-oxo-2-(trifluoromethyl)quinazolin-8-yl]-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one (PubChem CID 90004372) has the molecular formula C23H24F3N7O2 and a molecular weight of 487.49 g/mol. Its IUPAC name is (6S)-13-(ethylamino)-8-[3-ethyl-4-oxo-2-(trifluoromethyl)quinazolin-8-yl]-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one.

Molecular Properties

Compound Name(6S)-13-(ethylamino)-8-[3-ethyl-4-oxo-2-(trifluoromethyl)quinazolin-8-yl]-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one
PubChem CID90004372
Molecular FormulaC23H24F3N7O2
Molecular Weight487.49 g/mol
Exact Mass487.19
IUPAC Name(6S)-13-(ethylamino)-8-[3-ethyl-4-oxo-2-(trifluoromethyl)quinazolin-8-yl]-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one
SMILESCCNc1ncc2c(n1)N1CCC[C@H]1CN(c1cccc3c(=O)n(CC)c(C(F)(F)F)nc13)C2=O
InChIInChI=1S/C23H24F3N7O2/c1-3-27-22-28-11-15-18(30-22)32-10-6-7-13(32)12-33(20(15)35)16-9-5-8-14-17(16)29-21(23(24,25)26)31(4-2)19(14)34/h5,8-9,11,13H,3-4,6-7,10,12H2,1-2H3,(H,27,28,30)/t13-/m0/s1
InChIKeyAUIDIOWARSEGIG-ZDUSSCGKSA-N
XLogP3.29
TPSA96.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.49
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (6S)-13-(ethylamino)-8-[3-ethyl-4-oxo-2-(trifluoromethyl)quinazolin-8-yl]-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S)-13-(ethylamino)-8-[3-ethyl-4-oxo-2-(trifluoromethyl)quinazolin-8-yl]-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one?
The IUPAC name of (6S)-13-(ethylamino)-8-[3-ethyl-4-oxo-2-(trifluoromethyl)quinazolin-8-yl]-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one (CID 90004372) is (6S)-13-(ethylamino)-8-[3-ethyl-4-oxo-2-(trifluoromethyl)quinazolin-8-yl]-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one.
What is the SMILES notation for (6S)-13-(ethylamino)-8-[3-ethyl-4-oxo-2-(trifluoromethyl)quinazolin-8-yl]-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one?
The canonical SMILES for (6S)-13-(ethylamino)-8-[3-ethyl-4-oxo-2-(trifluoromethyl)quinazolin-8-yl]-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one is CCNc1ncc2c(n1)N1CCC[C@H]1CN(c1cccc3c(=O)n(CC)c(C(F)(F)F)nc13)C2=O.
What is the InChIKey of (6S)-13-(ethylamino)-8-[3-ethyl-4-oxo-2-(trifluoromethyl)quinazolin-8-yl]-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one?
The InChIKey is AUIDIOWARSEGIG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C23H24F3N7O2/c1-3-27-22-28-11-15-18(30-22)32-10-6-7-13(32)12-33(20(15)35)16-9-5-8-14-17(16)29-21(23(24,25)26)31(4-2)19(14)34/h5,8-9,11,13H,3-4,6-7,10,12H2,1-2H3,(H,27,28,30)/t13-/m0/s1.
What are the key properties of (6S)-13-(ethylamino)-8-[3-ethyl-4-oxo-2-(trifluoromethyl)quinazolin-8-yl]-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one?
(6S)-13-(ethylamino)-8-[3-ethyl-4-oxo-2-(trifluoromethyl)quinazolin-8-yl]-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one has a molecular weight of 487.49 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-13-(ethylamino)-8-[3-ethyl-4-oxo-2-(trifluoromethyl)quinazolin-8-yl]-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one is sourced from PubChem (CID 90004372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).