(6S)-13-(ethylamino)-8-[3-(2-fluoroethyl)-2-methyl-4-oxoquinazolin-8-yl]-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one

C23H26FN7O2 — CID 90003493

IUPAC(6S)-13-(ethylamino)-8-[3-(2-fluoroethyl)-2-methyl-4-oxoquinazolin-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(CCF)c(C)nc13)C2=O
InChIInChI=1S/C23H26FN7O2/c1-3-25-23-26-12-17-20(28-23)30-10-5-6-15(30)13-31(22(17)33)18-8-4-7-16-19(18)27-14(2)29(11-9-24)21(16)32/h4,7-8,12,15H,3,5-6,9-11,13H2,1-2H3,(H,25,26,28)/t15-/m0/s1
InChIKeyLFUSTISWWTWSNO-HNNXBMFYSA-N
MW451.51 g/mol
LogP2.53
Rot. Bonds5

About (6S)-13-(ethylamino)-8-[3-(2-fluoroethyl)-2-methyl-4-oxoquinazolin-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-(2-fluoroethyl)-2-methyl-4-oxoquinazolin-8-yl]-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one (PubChem CID 90003493) has the molecular formula C23H26FN7O2 and a molecular weight of 451.51 g/mol. Its IUPAC name is (6S)-13-(ethylamino)-8-[3-(2-fluoroethyl)-2-methyl-4-oxoquinazolin-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-(2-fluoroethyl)-2-methyl-4-oxoquinazolin-8-yl]-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one
PubChem CID90003493
Molecular FormulaC23H26FN7O2
Molecular Weight451.51 g/mol
Exact Mass451.21
IUPAC Name(6S)-13-(ethylamino)-8-[3-(2-fluoroethyl)-2-methyl-4-oxoquinazolin-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(CCF)c(C)nc13)C2=O
InChIInChI=1S/C23H26FN7O2/c1-3-25-23-26-12-17-20(28-23)30-10-5-6-15(30)13-31(22(17)33)18-8-4-7-16-19(18)27-14(2)29(11-9-24)21(16)32/h4,7-8,12,15H,3,5-6,9-11,13H2,1-2H3,(H,25,26,28)/t15-/m0/s1
InChIKeyLFUSTISWWTWSNO-HNNXBMFYSA-N
XLogP2.53
TPSA96.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.51
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (6S)-13-(ethylamino)-8-[3-(2-fluoroethyl)-2-methyl-4-oxoquinazolin-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-(2-fluoroethyl)-2-methyl-4-oxoquinazolin-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-(2-fluoroethyl)-2-methyl-4-oxoquinazolin-8-yl]-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one (CID 90003493) is (6S)-13-(ethylamino)-8-[3-(2-fluoroethyl)-2-methyl-4-oxoquinazolin-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-(2-fluoroethyl)-2-methyl-4-oxoquinazolin-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-(2-fluoroethyl)-2-methyl-4-oxoquinazolin-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(CCF)c(C)nc13)C2=O.
What is the InChIKey of (6S)-13-(ethylamino)-8-[3-(2-fluoroethyl)-2-methyl-4-oxoquinazolin-8-yl]-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one?
The InChIKey is LFUSTISWWTWSNO-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H26FN7O2/c1-3-25-23-26-12-17-20(28-23)30-10-5-6-15(30)13-31(22(17)33)18-8-4-7-16-19(18)27-14(2)29(11-9-24)21(16)32/h4,7-8,12,15H,3,5-6,9-11,13H2,1-2H3,(H,25,26,28)/t15-/m0/s1.
What are the key properties of (6S)-13-(ethylamino)-8-[3-(2-fluoroethyl)-2-methyl-4-oxoquinazolin-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-(2-fluoroethyl)-2-methyl-4-oxoquinazolin-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 451.51 g/mol, XLogP of 2.53, 5 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-(2-fluoroethyl)-2-methyl-4-oxoquinazolin-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 90003493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).