8-[2-ethyl-1-(1H-1,2,4-triazole-5-carbonyl)piperidin-4-yl]-5-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-one

C31H30FN9O3 — CID 136635520

IUPAC8-[2-ethyl-1-(1H-1,2,4-triazole-5-carbonyl)piperidin-4-yl]-5-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-one
SMILESCCC1CC(c2nc3c(-c4ccc(-c5ccc(OC)c(F)c5)nc4)cnn3c3c2C(=O)CCN3)CCN1C(=O)c1ncn[nH]1
InChIInChI=1S/C31H30FN9O3/c1-3-20-12-18(9-11-40(20)31(43)28-35-16-36-39-28)27-26-24(42)8-10-33-30(26)41-29(38-27)21(15-37-41)19-4-6-23(34-14-19)17-5-7-25(44-2)22(32)13-17/h4-7,13-16,18,20,33H,3,8-12H2,1-2H3,(H,35,36,39)
InChIKeyIZGXHUYOONNDCA-UHFFFAOYSA-N
MW595.64 g/mol
LogP4.52
Rot. Bonds6

About 8-[2-ethyl-1-(1H-1,2,4-triazole-5-carbonyl)piperidin-4-yl]-5-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-one

8-[2-ethyl-1-(1H-1,2,4-triazole-5-carbonyl)piperidin-4-yl]-5-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-one (PubChem CID 136635520) has the molecular formula C31H30FN9O3 and a molecular weight of 595.64 g/mol. Its IUPAC name is 8-[2-ethyl-1-(1H-1,2,4-triazole-5-carbonyl)piperidin-4-yl]-5-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-one.

Molecular Properties

Compound Name8-[2-ethyl-1-(1H-1,2,4-triazole-5-carbonyl)piperidin-4-yl]-5-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-one
PubChem CID136635520
Molecular FormulaC31H30FN9O3
Molecular Weight595.64 g/mol
Exact Mass595.25
IUPAC Name8-[2-ethyl-1-(1H-1,2,4-triazole-5-carbonyl)piperidin-4-yl]-5-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-one
SMILESCCC1CC(c2nc3c(-c4ccc(-c5ccc(OC)c(F)c5)nc4)cnn3c3c2C(=O)CCN3)CCN1C(=O)c1ncn[nH]1
InChIInChI=1S/C31H30FN9O3/c1-3-20-12-18(9-11-40(20)31(43)28-35-16-36-39-28)27-26-24(42)8-10-33-30(26)41-29(38-27)21(15-37-41)19-4-6-23(34-14-19)17-5-7-25(44-2)22(32)13-17/h4-7,13-16,18,20,33H,3,8-12H2,1-2H3,(H,35,36,39)
InChIKeyIZGXHUYOONNDCA-UHFFFAOYSA-N
XLogP4.52
TPSA143.29 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.64
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 8-[2-ethyl-1-(1H-1,2,4-triazole-5-carbonyl)piperidin-4-yl]-5-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[2-ethyl-1-(1H-1,2,4-triazole-5-carbonyl)piperidin-4-yl]-5-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-one?
The IUPAC name of 8-[2-ethyl-1-(1H-1,2,4-triazole-5-carbonyl)piperidin-4-yl]-5-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-one (CID 136635520) is 8-[2-ethyl-1-(1H-1,2,4-triazole-5-carbonyl)piperidin-4-yl]-5-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-one.
What is the SMILES notation for 8-[2-ethyl-1-(1H-1,2,4-triazole-5-carbonyl)piperidin-4-yl]-5-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-one?
The canonical SMILES for 8-[2-ethyl-1-(1H-1,2,4-triazole-5-carbonyl)piperidin-4-yl]-5-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-one is CCC1CC(c2nc3c(-c4ccc(-c5ccc(OC)c(F)c5)nc4)cnn3c3c2C(=O)CCN3)CCN1C(=O)c1ncn[nH]1.
What is the InChIKey of 8-[2-ethyl-1-(1H-1,2,4-triazole-5-carbonyl)piperidin-4-yl]-5-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-one?
The InChIKey is IZGXHUYOONNDCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30FN9O3/c1-3-20-12-18(9-11-40(20)31(43)28-35-16-36-39-28)27-26-24(42)8-10-33-30(26)41-29(38-27)21(15-37-41)19-4-6-23(34-14-19)17-5-7-25(44-2)22(32)13-17/h4-7,13-16,18,20,33H,3,8-12H2,1-2H3,(H,35,36,39).
What are the key properties of 8-[2-ethyl-1-(1H-1,2,4-triazole-5-carbonyl)piperidin-4-yl]-5-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-one?
8-[2-ethyl-1-(1H-1,2,4-triazole-5-carbonyl)piperidin-4-yl]-5-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-one has a molecular weight of 595.64 g/mol, XLogP of 4.52, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-ethyl-1-(1H-1,2,4-triazole-5-carbonyl)piperidin-4-yl]-5-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-one is sourced from PubChem (CID 136635520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).