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

C22H23F2N7O2 — CID 90003856

IUPAC(6S)-13-(2,2-difluoroethylamino)-8-(2,3-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl)-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one
SMILESCc1nc2c(N3C[C@@H]4CCCN4c4nc(NCC(F)F)ncc4C3=O)cccn2c(=O)c1C
InChIInChI=1S/C22H23F2N7O2/c1-12-13(2)27-19-16(6-4-8-30(19)20(12)32)31-11-14-5-3-7-29(14)18-15(21(31)33)9-25-22(28-18)26-10-17(23)24/h4,6,8-9,14,17H,3,5,7,10-11H2,1-2H3,(H,25,26,28)/t14-/m0/s1
InChIKeyAROZRDWPGKTKGU-AWEZNQCLSA-N
MW455.47 g/mol
LogP2.41
Rot. Bonds4

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

(6S)-13-(2,2-difluoroethylamino)-8-(2,3-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl)-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one (PubChem CID 90003856) has the molecular formula C22H23F2N7O2 and a molecular weight of 455.47 g/mol. Its IUPAC name is (6S)-13-(2,2-difluoroethylamino)-8-(2,3-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-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-(2,2-difluoroethylamino)-8-(2,3-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl)-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one
PubChem CID90003856
Molecular FormulaC22H23F2N7O2
Molecular Weight455.47 g/mol
Exact Mass455.19
IUPAC Name(6S)-13-(2,2-difluoroethylamino)-8-(2,3-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl)-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one
SMILESCc1nc2c(N3C[C@@H]4CCCN4c4nc(NCC(F)F)ncc4C3=O)cccn2c(=O)c1C
InChIInChI=1S/C22H23F2N7O2/c1-12-13(2)27-19-16(6-4-8-30(19)20(12)32)31-11-14-5-3-7-29(14)18-15(21(31)33)9-25-22(28-18)26-10-17(23)24/h4,6,8-9,14,17H,3,5,7,10-11H2,1-2H3,(H,25,26,28)/t14-/m0/s1
InChIKeyAROZRDWPGKTKGU-AWEZNQCLSA-N
XLogP2.41
TPSA95.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.47
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (6S)-13-(2,2-difluoroethylamino)-8-(2,3-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-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-(2,2-difluoroethylamino)-8-(2,3-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-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-(2,2-difluoroethylamino)-8-(2,3-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl)-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one (CID 90003856) is (6S)-13-(2,2-difluoroethylamino)-8-(2,3-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-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-(2,2-difluoroethylamino)-8-(2,3-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-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-(2,2-difluoroethylamino)-8-(2,3-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl)-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one is Cc1nc2c(N3C[C@@H]4CCCN4c4nc(NCC(F)F)ncc4C3=O)cccn2c(=O)c1C.
What is the InChIKey of (6S)-13-(2,2-difluoroethylamino)-8-(2,3-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl)-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one?
The InChIKey is AROZRDWPGKTKGU-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H23F2N7O2/c1-12-13(2)27-19-16(6-4-8-30(19)20(12)32)31-11-14-5-3-7-29(14)18-15(21(31)33)9-25-22(28-18)26-10-17(23)24/h4,6,8-9,14,17H,3,5,7,10-11H2,1-2H3,(H,25,26,28)/t14-/m0/s1.
What are the key properties of (6S)-13-(2,2-difluoroethylamino)-8-(2,3-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl)-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one?
(6S)-13-(2,2-difluoroethylamino)-8-(2,3-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl)-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one has a molecular weight of 455.47 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-13-(2,2-difluoroethylamino)-8-(2,3-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl)-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one is sourced from PubChem (CID 90003856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).