4-amino-9-fluoro-N-(5-fluoro-4-piperazin-1-ylpiperidin-3-yl)-6-hexan-2-yl-2-methyl-1,2,3,4,7,8,9,10-octahydro-1,5-diazecine-3-carboxamide

C25H47F2N7O — CID 123958953

IUPAC4-amino-9-fluoro-N-(5-fluoro-4-piperazin-1-ylpiperidin-3-yl)-6-hexan-2-yl-2-methyl-1,2,3,4,7,8,9,10-octahydro-1,5-diazecine-3-carboxamide
SMILESCCCCC(C)C1=NC(N)C(C(=O)NC2CNCC(F)C2N2CCNCC2)C(C)NCC(F)CC1
InChIInChI=1S/C25H47F2N7O/c1-4-5-6-16(2)20-8-7-18(26)13-31-17(3)22(24(28)32-20)25(35)33-21-15-30-14-19(27)23(21)34-11-9-29-10-12-34/h16-19,21-24,29-31H,4-15,28H2,1-3H3,(H,33,35)
InChIKeyGXJSJSPHLTWGOY-UHFFFAOYSA-N
MW499.70 g/mol
LogP0.96
Rot. Bonds7

About 4-amino-9-fluoro-N-(5-fluoro-4-piperazin-1-ylpiperidin-3-yl)-6-hexan-2-yl-2-methyl-1,2,3,4,7,8,9,10-octahydro-1,5-diazecine-3-carboxamide

4-amino-9-fluoro-N-(5-fluoro-4-piperazin-1-ylpiperidin-3-yl)-6-hexan-2-yl-2-methyl-1,2,3,4,7,8,9,10-octahydro-1,5-diazecine-3-carboxamide (PubChem CID 123958953) has the molecular formula C25H47F2N7O and a molecular weight of 499.70 g/mol. Its IUPAC name is 4-amino-9-fluoro-N-(5-fluoro-4-piperazin-1-ylpiperidin-3-yl)-6-hexan-2-yl-2-methyl-1,2,3,4,7,8,9,10-octahydro-1,5-diazecine-3-carboxamide.

Molecular Properties

Compound Name4-amino-9-fluoro-N-(5-fluoro-4-piperazin-1-ylpiperidin-3-yl)-6-hexan-2-yl-2-methyl-1,2,3,4,7,8,9,10-octahydro-1,5-diazecine-3-carboxamide
PubChem CID123958953
Molecular FormulaC25H47F2N7O
Molecular Weight499.70 g/mol
Exact Mass499.38
IUPAC Name4-amino-9-fluoro-N-(5-fluoro-4-piperazin-1-ylpiperidin-3-yl)-6-hexan-2-yl-2-methyl-1,2,3,4,7,8,9,10-octahydro-1,5-diazecine-3-carboxamide
SMILESCCCCC(C)C1=NC(N)C(C(=O)NC2CNCC(F)C2N2CCNCC2)C(C)NCC(F)CC1
InChIInChI=1S/C25H47F2N7O/c1-4-5-6-16(2)20-8-7-18(26)13-31-17(3)22(24(28)32-20)25(35)33-21-15-30-14-19(27)23(21)34-11-9-29-10-12-34/h16-19,21-24,29-31H,4-15,28H2,1-3H3,(H,33,35)
InChIKeyGXJSJSPHLTWGOY-UHFFFAOYSA-N
XLogP0.96
TPSA106.81 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.70
LogP ≤ 50.96
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze 4-amino-9-fluoro-N-(5-fluoro-4-piperazin-1-ylpiperidin-3-yl)-6-hexan-2-yl-2-methyl-1,2,3,4,7,8,9,10-octahydro-1,5-diazecine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-amino-9-fluoro-N-(5-fluoro-4-piperazin-1-ylpiperidin-3-yl)-6-hexan-2-yl-2-methyl-1,2,3,4,7,8,9,10-octahydro-1,5-diazecine-3-carboxamide?
The IUPAC name of 4-amino-9-fluoro-N-(5-fluoro-4-piperazin-1-ylpiperidin-3-yl)-6-hexan-2-yl-2-methyl-1,2,3,4,7,8,9,10-octahydro-1,5-diazecine-3-carboxamide (CID 123958953) is 4-amino-9-fluoro-N-(5-fluoro-4-piperazin-1-ylpiperidin-3-yl)-6-hexan-2-yl-2-methyl-1,2,3,4,7,8,9,10-octahydro-1,5-diazecine-3-carboxamide.
What is the SMILES notation for 4-amino-9-fluoro-N-(5-fluoro-4-piperazin-1-ylpiperidin-3-yl)-6-hexan-2-yl-2-methyl-1,2,3,4,7,8,9,10-octahydro-1,5-diazecine-3-carboxamide?
The canonical SMILES for 4-amino-9-fluoro-N-(5-fluoro-4-piperazin-1-ylpiperidin-3-yl)-6-hexan-2-yl-2-methyl-1,2,3,4,7,8,9,10-octahydro-1,5-diazecine-3-carboxamide is CCCCC(C)C1=NC(N)C(C(=O)NC2CNCC(F)C2N2CCNCC2)C(C)NCC(F)CC1.
What is the InChIKey of 4-amino-9-fluoro-N-(5-fluoro-4-piperazin-1-ylpiperidin-3-yl)-6-hexan-2-yl-2-methyl-1,2,3,4,7,8,9,10-octahydro-1,5-diazecine-3-carboxamide?
The InChIKey is GXJSJSPHLTWGOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H47F2N7O/c1-4-5-6-16(2)20-8-7-18(26)13-31-17(3)22(24(28)32-20)25(35)33-21-15-30-14-19(27)23(21)34-11-9-29-10-12-34/h16-19,21-24,29-31H,4-15,28H2,1-3H3,(H,33,35).
What are the key properties of 4-amino-9-fluoro-N-(5-fluoro-4-piperazin-1-ylpiperidin-3-yl)-6-hexan-2-yl-2-methyl-1,2,3,4,7,8,9,10-octahydro-1,5-diazecine-3-carboxamide?
4-amino-9-fluoro-N-(5-fluoro-4-piperazin-1-ylpiperidin-3-yl)-6-hexan-2-yl-2-methyl-1,2,3,4,7,8,9,10-octahydro-1,5-diazecine-3-carboxamide has a molecular weight of 499.70 g/mol, XLogP of 0.96, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-9-fluoro-N-(5-fluoro-4-piperazin-1-ylpiperidin-3-yl)-6-hexan-2-yl-2-methyl-1,2,3,4,7,8,9,10-octahydro-1,5-diazecine-3-carboxamide is sourced from PubChem (CID 123958953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).