(6S)-8-(2,3-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl)-13-(2-fluoroethylamino)-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one

C22H24FN7O2 — CID 90004220

IUPAC(6S)-8-(2,3-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl)-13-(2-fluoroethylamino)-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one
SMILESCc1nc2c(N3C[C@@H]4CCCN4c4nc(NCCF)ncc4C3=O)cccn2c(=O)c1C
InChIInChI=1S/C22H24FN7O2/c1-13-14(2)26-19-17(6-4-10-29(19)20(13)31)30-12-15-5-3-9-28(15)18-16(21(30)32)11-25-22(27-18)24-8-7-23/h4,6,10-11,15H,3,5,7-9,12H2,1-2H3,(H,24,25,27)/t15-/m0/s1
InChIKeyVAUQWWKFXVDSIF-HNNXBMFYSA-N
MW437.48 g/mol
LogP2.11
Rot. Bonds4

About (6S)-8-(2,3-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl)-13-(2-fluoroethylamino)-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one

(6S)-8-(2,3-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl)-13-(2-fluoroethylamino)-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one (PubChem CID 90004220) has the molecular formula C22H24FN7O2 and a molecular weight of 437.48 g/mol. Its IUPAC name is (6S)-8-(2,3-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl)-13-(2-fluoroethylamino)-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one.

Molecular Properties

Compound Name(6S)-8-(2,3-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl)-13-(2-fluoroethylamino)-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one
PubChem CID90004220
Molecular FormulaC22H24FN7O2
Molecular Weight437.48 g/mol
Exact Mass437.20
IUPAC Name(6S)-8-(2,3-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl)-13-(2-fluoroethylamino)-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one
SMILESCc1nc2c(N3C[C@@H]4CCCN4c4nc(NCCF)ncc4C3=O)cccn2c(=O)c1C
InChIInChI=1S/C22H24FN7O2/c1-13-14(2)26-19-17(6-4-10-29(19)20(13)31)30-12-15-5-3-9-28(15)18-16(21(30)32)11-25-22(27-18)24-8-7-23/h4,6,10-11,15H,3,5,7-9,12H2,1-2H3,(H,24,25,27)/t15-/m0/s1
InChIKeyVAUQWWKFXVDSIF-HNNXBMFYSA-N
XLogP2.11
TPSA95.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.48
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (6S)-8-(2,3-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl)-13-(2-fluoroethylamino)-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)-8-(2,3-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl)-13-(2-fluoroethylamino)-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one?
The IUPAC name of (6S)-8-(2,3-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl)-13-(2-fluoroethylamino)-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one (CID 90004220) is (6S)-8-(2,3-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl)-13-(2-fluoroethylamino)-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)-8-(2,3-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl)-13-(2-fluoroethylamino)-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one?
The canonical SMILES for (6S)-8-(2,3-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl)-13-(2-fluoroethylamino)-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one is Cc1nc2c(N3C[C@@H]4CCCN4c4nc(NCCF)ncc4C3=O)cccn2c(=O)c1C.
What is the InChIKey of (6S)-8-(2,3-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl)-13-(2-fluoroethylamino)-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one?
The InChIKey is VAUQWWKFXVDSIF-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H24FN7O2/c1-13-14(2)26-19-17(6-4-10-29(19)20(13)31)30-12-15-5-3-9-28(15)18-16(21(30)32)11-25-22(27-18)24-8-7-23/h4,6,10-11,15H,3,5,7-9,12H2,1-2H3,(H,24,25,27)/t15-/m0/s1.
What are the key properties of (6S)-8-(2,3-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl)-13-(2-fluoroethylamino)-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one?
(6S)-8-(2,3-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl)-13-(2-fluoroethylamino)-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one has a molecular weight of 437.48 g/mol, XLogP of 2.11, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-8-(2,3-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl)-13-(2-fluoroethylamino)-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one is sourced from PubChem (CID 90004220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).