2-[4-(4-fluoro-8-methyl-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2(7),3,5,10,13,15-heptaen-11-yl)piperidin-1-yl]-3,3-dimethylbutanoic acid

C26H31FN4O2 — CID 121297573

IUPAC2-[4-(4-fluoro-8-methyl-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2(7),3,5,10,13,15-heptaen-11-yl)piperidin-1-yl]-3,3-dimethylbutanoic acid
SMILESCN1Cc2c(C3CCN(C(C(=O)O)C(C)(C)C)CC3)[nH]c3nccc(c23)-c2cc(F)ccc21
InChIInChI=1S/C26H31FN4O2/c1-26(2,3)23(25(32)33)31-11-8-15(9-12-31)22-19-14-30(4)20-6-5-16(27)13-18(20)17-7-10-28-24(29-22)21(17)19/h5-7,10,13,15,23H,8-9,11-12,14H2,1-4H3,(H,28,29)(H,32,33)
InChIKeySXOSDAKUJANVHA-UHFFFAOYSA-N
MW450.56 g/mol
LogP5.00
Rot. Bonds3

About 2-[4-(4-fluoro-8-methyl-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2(7),3,5,10,13,15-heptaen-11-yl)piperidin-1-yl]-3,3-dimethylbutanoic acid

2-[4-(4-fluoro-8-methyl-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2(7),3,5,10,13,15-heptaen-11-yl)piperidin-1-yl]-3,3-dimethylbutanoic acid (PubChem CID 121297573) has the molecular formula C26H31FN4O2 and a molecular weight of 450.56 g/mol. Its IUPAC name is 2-[4-(4-fluoro-8-methyl-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2(7),3,5,10,13,15-heptaen-11-yl)piperidin-1-yl]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name2-[4-(4-fluoro-8-methyl-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2(7),3,5,10,13,15-heptaen-11-yl)piperidin-1-yl]-3,3-dimethylbutanoic acid
PubChem CID121297573
Molecular FormulaC26H31FN4O2
Molecular Weight450.56 g/mol
Exact Mass450.24
IUPAC Name2-[4-(4-fluoro-8-methyl-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2(7),3,5,10,13,15-heptaen-11-yl)piperidin-1-yl]-3,3-dimethylbutanoic acid
SMILESCN1Cc2c(C3CCN(C(C(=O)O)C(C)(C)C)CC3)[nH]c3nccc(c23)-c2cc(F)ccc21
InChIInChI=1S/C26H31FN4O2/c1-26(2,3)23(25(32)33)31-11-8-15(9-12-31)22-19-14-30(4)20-6-5-16(27)13-18(20)17-7-10-28-24(29-22)21(17)19/h5-7,10,13,15,23H,8-9,11-12,14H2,1-4H3,(H,28,29)(H,32,33)
InChIKeySXOSDAKUJANVHA-UHFFFAOYSA-N
XLogP5.00
TPSA72.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.56
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[4-(4-fluoro-8-methyl-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2(7),3,5,10,13,15-heptaen-11-yl)piperidin-1-yl]-3,3-dimethylbutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-fluoro-8-methyl-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2(7),3,5,10,13,15-heptaen-11-yl)piperidin-1-yl]-3,3-dimethylbutanoic acid?
The IUPAC name of 2-[4-(4-fluoro-8-methyl-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2(7),3,5,10,13,15-heptaen-11-yl)piperidin-1-yl]-3,3-dimethylbutanoic acid (CID 121297573) is 2-[4-(4-fluoro-8-methyl-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2(7),3,5,10,13,15-heptaen-11-yl)piperidin-1-yl]-3,3-dimethylbutanoic acid.
What is the SMILES notation for 2-[4-(4-fluoro-8-methyl-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2(7),3,5,10,13,15-heptaen-11-yl)piperidin-1-yl]-3,3-dimethylbutanoic acid?
The canonical SMILES for 2-[4-(4-fluoro-8-methyl-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2(7),3,5,10,13,15-heptaen-11-yl)piperidin-1-yl]-3,3-dimethylbutanoic acid is CN1Cc2c(C3CCN(C(C(=O)O)C(C)(C)C)CC3)[nH]c3nccc(c23)-c2cc(F)ccc21.
What is the InChIKey of 2-[4-(4-fluoro-8-methyl-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2(7),3,5,10,13,15-heptaen-11-yl)piperidin-1-yl]-3,3-dimethylbutanoic acid?
The InChIKey is SXOSDAKUJANVHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN4O2/c1-26(2,3)23(25(32)33)31-11-8-15(9-12-31)22-19-14-30(4)20-6-5-16(27)13-18(20)17-7-10-28-24(29-22)21(17)19/h5-7,10,13,15,23H,8-9,11-12,14H2,1-4H3,(H,28,29)(H,32,33).
What are the key properties of 2-[4-(4-fluoro-8-methyl-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2(7),3,5,10,13,15-heptaen-11-yl)piperidin-1-yl]-3,3-dimethylbutanoic acid?
2-[4-(4-fluoro-8-methyl-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2(7),3,5,10,13,15-heptaen-11-yl)piperidin-1-yl]-3,3-dimethylbutanoic acid has a molecular weight of 450.56 g/mol, XLogP of 5.00, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-fluoro-8-methyl-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2(7),3,5,10,13,15-heptaen-11-yl)piperidin-1-yl]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 121297573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).