2-[4-(15-fluoro-4-methyl-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaen-6-yl)piperidin-1-yl]-N-(2-hydroxyethyl)-N-methylacetamide

C25H30FN5O2 — CID 118274111

IUPAC2-[4-(15-fluoro-4-methyl-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaen-6-yl)piperidin-1-yl]-N-(2-hydroxyethyl)-N-methylacetamide
SMILESCN1C=C2C(=C(C3CCN(CC(=O)N(C)CCO)CC3)C1)NN=C1C=Cc3cc(F)cc2c31
InChIInChI=1S/C25H30FN5O2/c1-29-13-20(16-5-7-31(8-6-16)15-23(33)30(2)9-10-32)25-21(14-29)19-12-18(26)11-17-3-4-22(24(17)19)27-28-25/h3-4,11-12,14,16,28,32H,5-10,13,15H2,1-2H3
InChIKeyRCNRTZKEEQIIHN-UHFFFAOYSA-N
MW451.55 g/mol
LogP1.86
Rot. Bonds5

About 2-[4-(15-fluoro-4-methyl-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaen-6-yl)piperidin-1-yl]-N-(2-hydroxyethyl)-N-methylacetamide

2-[4-(15-fluoro-4-methyl-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaen-6-yl)piperidin-1-yl]-N-(2-hydroxyethyl)-N-methylacetamide (PubChem CID 118274111) has the molecular formula C25H30FN5O2 and a molecular weight of 451.55 g/mol. Its IUPAC name is 2-[4-(15-fluoro-4-methyl-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaen-6-yl)piperidin-1-yl]-N-(2-hydroxyethyl)-N-methylacetamide.

Molecular Properties

Compound Name2-[4-(15-fluoro-4-methyl-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaen-6-yl)piperidin-1-yl]-N-(2-hydroxyethyl)-N-methylacetamide
PubChem CID118274111
Molecular FormulaC25H30FN5O2
Molecular Weight451.55 g/mol
Exact Mass451.24
IUPAC Name2-[4-(15-fluoro-4-methyl-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaen-6-yl)piperidin-1-yl]-N-(2-hydroxyethyl)-N-methylacetamide
SMILESCN1C=C2C(=C(C3CCN(CC(=O)N(C)CCO)CC3)C1)NN=C1C=Cc3cc(F)cc2c31
InChIInChI=1S/C25H30FN5O2/c1-29-13-20(16-5-7-31(8-6-16)15-23(33)30(2)9-10-32)25-21(14-29)19-12-18(26)11-17-3-4-22(24(17)19)27-28-25/h3-4,11-12,14,16,28,32H,5-10,13,15H2,1-2H3
InChIKeyRCNRTZKEEQIIHN-UHFFFAOYSA-N
XLogP1.86
TPSA71.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.55
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[4-(15-fluoro-4-methyl-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaen-6-yl)piperidin-1-yl]-N-(2-hydroxyethyl)-N-methylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(15-fluoro-4-methyl-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaen-6-yl)piperidin-1-yl]-N-(2-hydroxyethyl)-N-methylacetamide?
The IUPAC name of 2-[4-(15-fluoro-4-methyl-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaen-6-yl)piperidin-1-yl]-N-(2-hydroxyethyl)-N-methylacetamide (CID 118274111) is 2-[4-(15-fluoro-4-methyl-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaen-6-yl)piperidin-1-yl]-N-(2-hydroxyethyl)-N-methylacetamide.
What is the SMILES notation for 2-[4-(15-fluoro-4-methyl-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaen-6-yl)piperidin-1-yl]-N-(2-hydroxyethyl)-N-methylacetamide?
The canonical SMILES for 2-[4-(15-fluoro-4-methyl-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaen-6-yl)piperidin-1-yl]-N-(2-hydroxyethyl)-N-methylacetamide is CN1C=C2C(=C(C3CCN(CC(=O)N(C)CCO)CC3)C1)NN=C1C=Cc3cc(F)cc2c31.
What is the InChIKey of 2-[4-(15-fluoro-4-methyl-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaen-6-yl)piperidin-1-yl]-N-(2-hydroxyethyl)-N-methylacetamide?
The InChIKey is RCNRTZKEEQIIHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN5O2/c1-29-13-20(16-5-7-31(8-6-16)15-23(33)30(2)9-10-32)25-21(14-29)19-12-18(26)11-17-3-4-22(24(17)19)27-28-25/h3-4,11-12,14,16,28,32H,5-10,13,15H2,1-2H3.
What are the key properties of 2-[4-(15-fluoro-4-methyl-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaen-6-yl)piperidin-1-yl]-N-(2-hydroxyethyl)-N-methylacetamide?
2-[4-(15-fluoro-4-methyl-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaen-6-yl)piperidin-1-yl]-N-(2-hydroxyethyl)-N-methylacetamide has a molecular weight of 451.55 g/mol, XLogP of 1.86, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(15-fluoro-4-methyl-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaen-6-yl)piperidin-1-yl]-N-(2-hydroxyethyl)-N-methylacetamide is sourced from PubChem (CID 118274111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).