2-[[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]-(2-methyl-8,9,10,11-tetrahydro-7H-azepino[1,2-b]indazol-3-yl)amino]-N-pentylacetamide

C31H41FN6O2 — CID 58135032

IUPAC2-[[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]-(2-methyl-8,9,10,11-tetrahydro-7H-azepino[1,2-b]indazol-3-yl)amino]-N-pentylacetamide
SMILESCCCCCNC(=O)CN(CC(=O)N(C)N1Cc2ccc(F)cc2C1)c1cc2nn3c(c2cc1C)CCCCC3
InChIInChI=1S/C31H41FN6O2/c1-4-5-8-13-33-30(39)20-36(21-31(40)35(3)37-18-23-11-12-25(32)16-24(23)19-37)29-17-27-26(15-22(29)2)28-10-7-6-9-14-38(28)34-27/h11-12,15-17H,4-10,13-14,18-21H2,1-3H3,(H,33,39)
InChIKeyUOBNUQSGTHMGOK-UHFFFAOYSA-N
MW548.71 g/mol
LogP4.71
Rot. Bonds10

About 2-[[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]-(2-methyl-8,9,10,11-tetrahydro-7H-azepino[1,2-b]indazol-3-yl)amino]-N-pentylacetamide

2-[[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]-(2-methyl-8,9,10,11-tetrahydro-7H-azepino[1,2-b]indazol-3-yl)amino]-N-pentylacetamide (PubChem CID 58135032) has the molecular formula C31H41FN6O2 and a molecular weight of 548.71 g/mol. Its IUPAC name is 2-[[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]-(2-methyl-8,9,10,11-tetrahydro-7H-azepino[1,2-b]indazol-3-yl)amino]-N-pentylacetamide.

Molecular Properties

Compound Name2-[[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]-(2-methyl-8,9,10,11-tetrahydro-7H-azepino[1,2-b]indazol-3-yl)amino]-N-pentylacetamide
PubChem CID58135032
Molecular FormulaC31H41FN6O2
Molecular Weight548.71 g/mol
Exact Mass548.33
IUPAC Name2-[[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]-(2-methyl-8,9,10,11-tetrahydro-7H-azepino[1,2-b]indazol-3-yl)amino]-N-pentylacetamide
SMILESCCCCCNC(=O)CN(CC(=O)N(C)N1Cc2ccc(F)cc2C1)c1cc2nn3c(c2cc1C)CCCCC3
InChIInChI=1S/C31H41FN6O2/c1-4-5-8-13-33-30(39)20-36(21-31(40)35(3)37-18-23-11-12-25(32)16-24(23)19-37)29-17-27-26(15-22(29)2)28-10-7-6-9-14-38(28)34-27/h11-12,15-17H,4-10,13-14,18-21H2,1-3H3,(H,33,39)
InChIKeyUOBNUQSGTHMGOK-UHFFFAOYSA-N
XLogP4.71
TPSA73.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.71
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]-(2-methyl-8,9,10,11-tetrahydro-7H-azepino[1,2-b]indazol-3-yl)amino]-N-pentylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]-(2-methyl-8,9,10,11-tetrahydro-7H-azepino[1,2-b]indazol-3-yl)amino]-N-pentylacetamide?
The IUPAC name of 2-[[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]-(2-methyl-8,9,10,11-tetrahydro-7H-azepino[1,2-b]indazol-3-yl)amino]-N-pentylacetamide (CID 58135032) is 2-[[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]-(2-methyl-8,9,10,11-tetrahydro-7H-azepino[1,2-b]indazol-3-yl)amino]-N-pentylacetamide.
What is the SMILES notation for 2-[[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]-(2-methyl-8,9,10,11-tetrahydro-7H-azepino[1,2-b]indazol-3-yl)amino]-N-pentylacetamide?
The canonical SMILES for 2-[[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]-(2-methyl-8,9,10,11-tetrahydro-7H-azepino[1,2-b]indazol-3-yl)amino]-N-pentylacetamide is CCCCCNC(=O)CN(CC(=O)N(C)N1Cc2ccc(F)cc2C1)c1cc2nn3c(c2cc1C)CCCCC3.
What is the InChIKey of 2-[[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]-(2-methyl-8,9,10,11-tetrahydro-7H-azepino[1,2-b]indazol-3-yl)amino]-N-pentylacetamide?
The InChIKey is UOBNUQSGTHMGOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41FN6O2/c1-4-5-8-13-33-30(39)20-36(21-31(40)35(3)37-18-23-11-12-25(32)16-24(23)19-37)29-17-27-26(15-22(29)2)28-10-7-6-9-14-38(28)34-27/h11-12,15-17H,4-10,13-14,18-21H2,1-3H3,(H,33,39).
What are the key properties of 2-[[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]-(2-methyl-8,9,10,11-tetrahydro-7H-azepino[1,2-b]indazol-3-yl)amino]-N-pentylacetamide?
2-[[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]-(2-methyl-8,9,10,11-tetrahydro-7H-azepino[1,2-b]indazol-3-yl)amino]-N-pentylacetamide has a molecular weight of 548.71 g/mol, XLogP of 4.71, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]-(2-methyl-8,9,10,11-tetrahydro-7H-azepino[1,2-b]indazol-3-yl)amino]-N-pentylacetamide is sourced from PubChem (CID 58135032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).