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)-2,3,6,7-tetrahydroazepin-1-yl]-N,N-dimethylacetamide

C25H28FN5O — CID 118274504

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)-2,3,6,7-tetrahydroazepin-1-yl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)CN1CCC=C(c2[nH]c3nccc4c3c2CN(C)c2ccc(F)cc2-4)CC1
InChIInChI=1S/C25H28FN5O/c1-29(2)22(32)15-31-11-4-5-16(9-12-31)24-20-14-30(3)21-7-6-17(26)13-19(21)18-8-10-27-25(28-24)23(18)20/h5-8,10,13H,4,9,11-12,14-15H2,1-3H3,(H,27,28)
InChIKeyPGGPSVOCGMXPRT-UHFFFAOYSA-N
MW433.53 g/mol
LogP3.89
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)-2,3,6,7-tetrahydroazepin-1-yl]-N,N-dimethylacetamide

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)-2,3,6,7-tetrahydroazepin-1-yl]-N,N-dimethylacetamide (PubChem CID 118274504) has the molecular formula C25H28FN5O and a molecular weight of 433.53 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)-2,3,6,7-tetrahydroazepin-1-yl]-N,N-dimethylacetamide.

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)-2,3,6,7-tetrahydroazepin-1-yl]-N,N-dimethylacetamide
PubChem CID118274504
Molecular FormulaC25H28FN5O
Molecular Weight433.53 g/mol
Exact Mass433.23
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)-2,3,6,7-tetrahydroazepin-1-yl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)CN1CCC=C(c2[nH]c3nccc4c3c2CN(C)c2ccc(F)cc2-4)CC1
InChIInChI=1S/C25H28FN5O/c1-29(2)22(32)15-31-11-4-5-16(9-12-31)24-20-14-30(3)21-7-6-17(26)13-19(21)18-8-10-27-25(28-24)23(18)20/h5-8,10,13H,4,9,11-12,14-15H2,1-3H3,(H,27,28)
InChIKeyPGGPSVOCGMXPRT-UHFFFAOYSA-N
XLogP3.89
TPSA55.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.53
LogP ≤ 53.89
H-Bond Donors ≤ 51
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)-2,3,6,7-tetrahydroazepin-1-yl]-N,N-dimethylacetamide 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)-2,3,6,7-tetrahydroazepin-1-yl]-N,N-dimethylacetamide?
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)-2,3,6,7-tetrahydroazepin-1-yl]-N,N-dimethylacetamide (CID 118274504) 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)-2,3,6,7-tetrahydroazepin-1-yl]-N,N-dimethylacetamide.
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)-2,3,6,7-tetrahydroazepin-1-yl]-N,N-dimethylacetamide?
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)-2,3,6,7-tetrahydroazepin-1-yl]-N,N-dimethylacetamide is CN(C)C(=O)CN1CCC=C(c2[nH]c3nccc4c3c2CN(C)c2ccc(F)cc2-4)CC1.
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)-2,3,6,7-tetrahydroazepin-1-yl]-N,N-dimethylacetamide?
The InChIKey is PGGPSVOCGMXPRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN5O/c1-29(2)22(32)15-31-11-4-5-16(9-12-31)24-20-14-30(3)21-7-6-17(26)13-19(21)18-8-10-27-25(28-24)23(18)20/h5-8,10,13H,4,9,11-12,14-15H2,1-3H3,(H,27,28).
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)-2,3,6,7-tetrahydroazepin-1-yl]-N,N-dimethylacetamide?
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)-2,3,6,7-tetrahydroazepin-1-yl]-N,N-dimethylacetamide has a molecular weight of 433.53 g/mol, XLogP of 3.89, 3 rotatable bonds, 1 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)-2,3,6,7-tetrahydroazepin-1-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 118274504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).