5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-14,15-difluoro-N-methyl-8-(methylamino)-1,3,4,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene-9-carboxamide

C22H24F2N8O — CID 122523581

IUPAC5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-14,15-difluoro-N-methyl-8-(methylamino)-1,3,4,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene-9-carboxamide
SMILESCNC(=O)c1c(NC)c2cc(N3C[C@@H](C)N[C@@H](C)C3)nnc2n2c1nc1cc(F)c(F)cc12
InChIInChI=1S/C22H24F2N8O/c1-10-8-31(9-11(2)27-10)17-5-12-19(25-3)18(22(33)26-4)21-28-15-6-13(23)14(24)7-16(15)32(21)20(12)30-29-17/h5-7,10-11,25,27H,8-9H2,1-4H3,(H,26,33)/t10-,11+
InChIKeyJKBGQRQURLMDGC-PHIMTYICSA-N
MW454.49 g/mol
LogP2.30
Rot. Bonds3

About 5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-14,15-difluoro-N-methyl-8-(methylamino)-1,3,4,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene-9-carboxamide

5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-14,15-difluoro-N-methyl-8-(methylamino)-1,3,4,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene-9-carboxamide (PubChem CID 122523581) has the molecular formula C22H24F2N8O and a molecular weight of 454.49 g/mol. Its IUPAC name is 5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-14,15-difluoro-N-methyl-8-(methylamino)-1,3,4,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene-9-carboxamide.

Molecular Properties

Compound Name5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-14,15-difluoro-N-methyl-8-(methylamino)-1,3,4,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene-9-carboxamide
PubChem CID122523581
Molecular FormulaC22H24F2N8O
Molecular Weight454.49 g/mol
Exact Mass454.20
IUPAC Name5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-14,15-difluoro-N-methyl-8-(methylamino)-1,3,4,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene-9-carboxamide
SMILESCNC(=O)c1c(NC)c2cc(N3C[C@@H](C)N[C@@H](C)C3)nnc2n2c1nc1cc(F)c(F)cc12
InChIInChI=1S/C22H24F2N8O/c1-10-8-31(9-11(2)27-10)17-5-12-19(25-3)18(22(33)26-4)21-28-15-6-13(23)14(24)7-16(15)32(21)20(12)30-29-17/h5-7,10-11,25,27H,8-9H2,1-4H3,(H,26,33)/t10-,11+
InChIKeyJKBGQRQURLMDGC-PHIMTYICSA-N
XLogP2.30
TPSA99.48 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.49
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-14,15-difluoro-N-methyl-8-(methylamino)-1,3,4,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene-9-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-14,15-difluoro-N-methyl-8-(methylamino)-1,3,4,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene-9-carboxamide?
The IUPAC name of 5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-14,15-difluoro-N-methyl-8-(methylamino)-1,3,4,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene-9-carboxamide (CID 122523581) is 5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-14,15-difluoro-N-methyl-8-(methylamino)-1,3,4,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene-9-carboxamide.
What is the SMILES notation for 5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-14,15-difluoro-N-methyl-8-(methylamino)-1,3,4,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene-9-carboxamide?
The canonical SMILES for 5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-14,15-difluoro-N-methyl-8-(methylamino)-1,3,4,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene-9-carboxamide is CNC(=O)c1c(NC)c2cc(N3C[C@@H](C)N[C@@H](C)C3)nnc2n2c1nc1cc(F)c(F)cc12.
What is the InChIKey of 5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-14,15-difluoro-N-methyl-8-(methylamino)-1,3,4,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene-9-carboxamide?
The InChIKey is JKBGQRQURLMDGC-PHIMTYICSA-N. The full InChI is InChI=1S/C22H24F2N8O/c1-10-8-31(9-11(2)27-10)17-5-12-19(25-3)18(22(33)26-4)21-28-15-6-13(23)14(24)7-16(15)32(21)20(12)30-29-17/h5-7,10-11,25,27H,8-9H2,1-4H3,(H,26,33)/t10-,11+.
What are the key properties of 5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-14,15-difluoro-N-methyl-8-(methylamino)-1,3,4,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene-9-carboxamide?
5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-14,15-difluoro-N-methyl-8-(methylamino)-1,3,4,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene-9-carboxamide has a molecular weight of 454.49 g/mol, XLogP of 2.30, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-14,15-difluoro-N-methyl-8-(methylamino)-1,3,4,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene-9-carboxamide is sourced from PubChem (CID 122523581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).