10-[4-[5-[[1-(2-fluoroethyl)triazol-4-yl]amino]-1-methyl-6-oxo-3-pyridinyl]-3-(hydroxymethyl)-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-9-one

C28H29FN8O3 — CID 164749709

IUPAC10-[4-[5-[[1-(2-fluoroethyl)triazol-4-yl]amino]-1-methyl-6-oxo-3-pyridinyl]-3-(hydroxymethyl)-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-9-one
SMILESCn1cc(-c2ccnc(-n3ccn4c5c(cc4c3=O)CC(C)(C)C5)c2CO)cc(Nc2cn(CCF)nn2)c1=O
InChIInChI=1S/C28H29FN8O3/c1-28(2)12-17-11-22-27(40)37(9-8-36(22)23(17)13-28)25-20(16-38)19(4-6-30-25)18-10-21(26(39)34(3)14-18)31-24-15-35(7-5-29)33-32-24/h4,6,8-11,14-15,31,38H,5,7,12-13,16H2,1-3H3
InChIKeyPCBWOZHMTUCCMH-UHFFFAOYSA-N
MW544.59 g/mol
LogP2.77
Rot. Bonds7

About 10-[4-[5-[[1-(2-fluoroethyl)triazol-4-yl]amino]-1-methyl-6-oxo-3-pyridinyl]-3-(hydroxymethyl)-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-9-one

10-[4-[5-[[1-(2-fluoroethyl)triazol-4-yl]amino]-1-methyl-6-oxo-3-pyridinyl]-3-(hydroxymethyl)-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-9-one (PubChem CID 164749709) has the molecular formula C28H29FN8O3 and a molecular weight of 544.59 g/mol. Its IUPAC name is 10-[4-[5-[[1-(2-fluoroethyl)triazol-4-yl]amino]-1-methyl-6-oxo-3-pyridinyl]-3-(hydroxymethyl)-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-9-one.

Molecular Properties

Compound Name10-[4-[5-[[1-(2-fluoroethyl)triazol-4-yl]amino]-1-methyl-6-oxo-3-pyridinyl]-3-(hydroxymethyl)-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-9-one
PubChem CID164749709
Molecular FormulaC28H29FN8O3
Molecular Weight544.59 g/mol
Exact Mass544.23
IUPAC Name10-[4-[5-[[1-(2-fluoroethyl)triazol-4-yl]amino]-1-methyl-6-oxo-3-pyridinyl]-3-(hydroxymethyl)-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-9-one
SMILESCn1cc(-c2ccnc(-n3ccn4c5c(cc4c3=O)CC(C)(C)C5)c2CO)cc(Nc2cn(CCF)nn2)c1=O
InChIInChI=1S/C28H29FN8O3/c1-28(2)12-17-11-22-27(40)37(9-8-36(22)23(17)13-28)25-20(16-38)19(4-6-30-25)18-10-21(26(39)34(3)14-18)31-24-15-35(7-5-29)33-32-24/h4,6,8-11,14-15,31,38H,5,7,12-13,16H2,1-3H3
InChIKeyPCBWOZHMTUCCMH-UHFFFAOYSA-N
XLogP2.77
TPSA124.27 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.59
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 10-[4-[5-[[1-(2-fluoroethyl)triazol-4-yl]amino]-1-methyl-6-oxo-3-pyridinyl]-3-(hydroxymethyl)-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-[4-[5-[[1-(2-fluoroethyl)triazol-4-yl]amino]-1-methyl-6-oxo-3-pyridinyl]-3-(hydroxymethyl)-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-9-one?
The IUPAC name of 10-[4-[5-[[1-(2-fluoroethyl)triazol-4-yl]amino]-1-methyl-6-oxo-3-pyridinyl]-3-(hydroxymethyl)-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-9-one (CID 164749709) is 10-[4-[5-[[1-(2-fluoroethyl)triazol-4-yl]amino]-1-methyl-6-oxo-3-pyridinyl]-3-(hydroxymethyl)-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-9-one.
What is the SMILES notation for 10-[4-[5-[[1-(2-fluoroethyl)triazol-4-yl]amino]-1-methyl-6-oxo-3-pyridinyl]-3-(hydroxymethyl)-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-9-one?
The canonical SMILES for 10-[4-[5-[[1-(2-fluoroethyl)triazol-4-yl]amino]-1-methyl-6-oxo-3-pyridinyl]-3-(hydroxymethyl)-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-9-one is Cn1cc(-c2ccnc(-n3ccn4c5c(cc4c3=O)CC(C)(C)C5)c2CO)cc(Nc2cn(CCF)nn2)c1=O.
What is the InChIKey of 10-[4-[5-[[1-(2-fluoroethyl)triazol-4-yl]amino]-1-methyl-6-oxo-3-pyridinyl]-3-(hydroxymethyl)-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-9-one?
The InChIKey is PCBWOZHMTUCCMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN8O3/c1-28(2)12-17-11-22-27(40)37(9-8-36(22)23(17)13-28)25-20(16-38)19(4-6-30-25)18-10-21(26(39)34(3)14-18)31-24-15-35(7-5-29)33-32-24/h4,6,8-11,14-15,31,38H,5,7,12-13,16H2,1-3H3.
What are the key properties of 10-[4-[5-[[1-(2-fluoroethyl)triazol-4-yl]amino]-1-methyl-6-oxo-3-pyridinyl]-3-(hydroxymethyl)-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-9-one?
10-[4-[5-[[1-(2-fluoroethyl)triazol-4-yl]amino]-1-methyl-6-oxo-3-pyridinyl]-3-(hydroxymethyl)-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-9-one has a molecular weight of 544.59 g/mol, XLogP of 2.77, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[4-[5-[[1-(2-fluoroethyl)triazol-4-yl]amino]-1-methyl-6-oxo-3-pyridinyl]-3-(hydroxymethyl)-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-9-one is sourced from PubChem (CID 164749709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).