(10R,14S)-14-[4-(3-ethyl-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-5,8,16-triazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one

C30H30F2N4O2 — CID 134444350

IUPAC(10R,14S)-14-[4-(3-ethyl-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-5,8,16-triazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one
SMILESCCc1ccc(F)c(C2=CC(=O)N([C@H]3CCC[C@@H](C)C(=O)Nc4cnccc4-c4ccnc3c4)CC2)c1F
InChIInChI=1S/C30H30F2N4O2/c1-3-19-7-8-23(31)28(29(19)32)21-11-14-36(27(37)16-21)26-6-4-5-18(2)30(38)35-25-17-33-12-10-22(25)20-9-13-34-24(26)15-20/h7-10,12-13,15-18,26H,3-6,11,14H2,1-2H3,(H,35,38)/t18-,26+/m1/s1
InChIKeyZYNHNDJJTMYLAB-DWXRJYCRSA-N
MW516.59 g/mol
LogP6.10
Rot. Bonds3

About (10R,14S)-14-[4-(3-ethyl-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-5,8,16-triazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one

(10R,14S)-14-[4-(3-ethyl-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-5,8,16-triazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one (PubChem CID 134444350) has the molecular formula C30H30F2N4O2 and a molecular weight of 516.59 g/mol. Its IUPAC name is (10R,14S)-14-[4-(3-ethyl-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-5,8,16-triazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one.

Molecular Properties

Compound Name(10R,14S)-14-[4-(3-ethyl-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-5,8,16-triazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one
PubChem CID134444350
Molecular FormulaC30H30F2N4O2
Molecular Weight516.59 g/mol
Exact Mass516.23
IUPAC Name(10R,14S)-14-[4-(3-ethyl-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-5,8,16-triazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one
SMILESCCc1ccc(F)c(C2=CC(=O)N([C@H]3CCC[C@@H](C)C(=O)Nc4cnccc4-c4ccnc3c4)CC2)c1F
InChIInChI=1S/C30H30F2N4O2/c1-3-19-7-8-23(31)28(29(19)32)21-11-14-36(27(37)16-21)26-6-4-5-18(2)30(38)35-25-17-33-12-10-22(25)20-9-13-34-24(26)15-20/h7-10,12-13,15-18,26H,3-6,11,14H2,1-2H3,(H,35,38)/t18-,26+/m1/s1
InChIKeyZYNHNDJJTMYLAB-DWXRJYCRSA-N
XLogP6.10
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.59
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (10R,14S)-14-[4-(3-ethyl-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-5,8,16-triazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (10R,14S)-14-[4-(3-ethyl-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-5,8,16-triazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one?
The IUPAC name of (10R,14S)-14-[4-(3-ethyl-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-5,8,16-triazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one (CID 134444350) is (10R,14S)-14-[4-(3-ethyl-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-5,8,16-triazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one.
What is the SMILES notation for (10R,14S)-14-[4-(3-ethyl-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-5,8,16-triazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one?
The canonical SMILES for (10R,14S)-14-[4-(3-ethyl-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-5,8,16-triazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one is CCc1ccc(F)c(C2=CC(=O)N([C@H]3CCC[C@@H](C)C(=O)Nc4cnccc4-c4ccnc3c4)CC2)c1F.
What is the InChIKey of (10R,14S)-14-[4-(3-ethyl-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-5,8,16-triazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one?
The InChIKey is ZYNHNDJJTMYLAB-DWXRJYCRSA-N. The full InChI is InChI=1S/C30H30F2N4O2/c1-3-19-7-8-23(31)28(29(19)32)21-11-14-36(27(37)16-21)26-6-4-5-18(2)30(38)35-25-17-33-12-10-22(25)20-9-13-34-24(26)15-20/h7-10,12-13,15-18,26H,3-6,11,14H2,1-2H3,(H,35,38)/t18-,26+/m1/s1.
What are the key properties of (10R,14S)-14-[4-(3-ethyl-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-5,8,16-triazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one?
(10R,14S)-14-[4-(3-ethyl-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-5,8,16-triazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one has a molecular weight of 516.59 g/mol, XLogP of 6.10, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (10R,14S)-14-[4-(3-ethyl-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-5,8,16-triazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one is sourced from PubChem (CID 134444350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).