3,3-diamino-N-[5-fluoro-4-(8-methyl-9-oxo-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl)piperidin-3-yl]-2-[(6R)-3-fluoro-6-methyl-6-propyl-3,4,5,7-tetrahydro-2H-azocin-8-yl]propanamide

C27H48F2N8O2 — CID 138645415

IUPAC3,3-diamino-N-[5-fluoro-4-(8-methyl-9-oxo-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl)piperidin-3-yl]-2-[(6R)-3-fluoro-6-methyl-6-propyl-3,4,5,7-tetrahydro-2H-azocin-8-yl]propanamide
SMILESCCC[C@]1(C)CCC(F)C/N=C(/C(C(=O)NC2CNCC(F)C2N2CCN3CCN(C)C(=O)C3C2)C(N)N)C1
InChIInChI=1S/C27H48F2N8O2/c1-4-6-27(2)7-5-17(28)13-33-19(12-27)22(24(30)31)25(38)34-20-15-32-14-18(29)23(20)37-11-10-36-9-8-35(3)26(39)21(36)16-37/h17-18,20-24,32H,4-16,30-31H2,1-3H3,(H,34,38)/b33-19+/t17?,18?,20?,21?,22?,23?,27-/m1/s1
InChIKeyXUVDGTARHFPELE-FWNVNFISSA-N
MW554.73 g/mol
LogP-0.13
Rot. Bonds7

About 3,3-diamino-N-[5-fluoro-4-(8-methyl-9-oxo-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl)piperidin-3-yl]-2-[(6R)-3-fluoro-6-methyl-6-propyl-3,4,5,7-tetrahydro-2H-azocin-8-yl]propanamide

3,3-diamino-N-[5-fluoro-4-(8-methyl-9-oxo-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl)piperidin-3-yl]-2-[(6R)-3-fluoro-6-methyl-6-propyl-3,4,5,7-tetrahydro-2H-azocin-8-yl]propanamide (PubChem CID 138645415) has the molecular formula C27H48F2N8O2 and a molecular weight of 554.73 g/mol. Its IUPAC name is 3,3-diamino-N-[5-fluoro-4-(8-methyl-9-oxo-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl)piperidin-3-yl]-2-[(6R)-3-fluoro-6-methyl-6-propyl-3,4,5,7-tetrahydro-2H-azocin-8-yl]propanamide.

Molecular Properties

Compound Name3,3-diamino-N-[5-fluoro-4-(8-methyl-9-oxo-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl)piperidin-3-yl]-2-[(6R)-3-fluoro-6-methyl-6-propyl-3,4,5,7-tetrahydro-2H-azocin-8-yl]propanamide
PubChem CID138645415
Molecular FormulaC27H48F2N8O2
Molecular Weight554.73 g/mol
Exact Mass554.39
IUPAC Name3,3-diamino-N-[5-fluoro-4-(8-methyl-9-oxo-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl)piperidin-3-yl]-2-[(6R)-3-fluoro-6-methyl-6-propyl-3,4,5,7-tetrahydro-2H-azocin-8-yl]propanamide
SMILESCCC[C@]1(C)CCC(F)C/N=C(/C(C(=O)NC2CNCC(F)C2N2CCN3CCN(C)C(=O)C3C2)C(N)N)C1
InChIInChI=1S/C27H48F2N8O2/c1-4-6-27(2)7-5-17(28)13-33-19(12-27)22(24(30)31)25(38)34-20-15-32-14-18(29)23(20)37-11-10-36-9-8-35(3)26(39)21(36)16-37/h17-18,20-24,32H,4-16,30-31H2,1-3H3,(H,34,38)/b33-19+/t17?,18?,20?,21?,22?,23?,27-/m1/s1
InChIKeyXUVDGTARHFPELE-FWNVNFISSA-N
XLogP-0.13
TPSA132.32 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.73
LogP ≤ 5-0.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 3,3-diamino-N-[5-fluoro-4-(8-methyl-9-oxo-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl)piperidin-3-yl]-2-[(6R)-3-fluoro-6-methyl-6-propyl-3,4,5,7-tetrahydro-2H-azocin-8-yl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,3-diamino-N-[5-fluoro-4-(8-methyl-9-oxo-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl)piperidin-3-yl]-2-[(6R)-3-fluoro-6-methyl-6-propyl-3,4,5,7-tetrahydro-2H-azocin-8-yl]propanamide?
The IUPAC name of 3,3-diamino-N-[5-fluoro-4-(8-methyl-9-oxo-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl)piperidin-3-yl]-2-[(6R)-3-fluoro-6-methyl-6-propyl-3,4,5,7-tetrahydro-2H-azocin-8-yl]propanamide (CID 138645415) is 3,3-diamino-N-[5-fluoro-4-(8-methyl-9-oxo-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl)piperidin-3-yl]-2-[(6R)-3-fluoro-6-methyl-6-propyl-3,4,5,7-tetrahydro-2H-azocin-8-yl]propanamide.
What is the SMILES notation for 3,3-diamino-N-[5-fluoro-4-(8-methyl-9-oxo-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl)piperidin-3-yl]-2-[(6R)-3-fluoro-6-methyl-6-propyl-3,4,5,7-tetrahydro-2H-azocin-8-yl]propanamide?
The canonical SMILES for 3,3-diamino-N-[5-fluoro-4-(8-methyl-9-oxo-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl)piperidin-3-yl]-2-[(6R)-3-fluoro-6-methyl-6-propyl-3,4,5,7-tetrahydro-2H-azocin-8-yl]propanamide is CCC[C@]1(C)CCC(F)C/N=C(/C(C(=O)NC2CNCC(F)C2N2CCN3CCN(C)C(=O)C3C2)C(N)N)C1.
What is the InChIKey of 3,3-diamino-N-[5-fluoro-4-(8-methyl-9-oxo-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl)piperidin-3-yl]-2-[(6R)-3-fluoro-6-methyl-6-propyl-3,4,5,7-tetrahydro-2H-azocin-8-yl]propanamide?
The InChIKey is XUVDGTARHFPELE-FWNVNFISSA-N. The full InChI is InChI=1S/C27H48F2N8O2/c1-4-6-27(2)7-5-17(28)13-33-19(12-27)22(24(30)31)25(38)34-20-15-32-14-18(29)23(20)37-11-10-36-9-8-35(3)26(39)21(36)16-37/h17-18,20-24,32H,4-16,30-31H2,1-3H3,(H,34,38)/b33-19+/t17?,18?,20?,21?,22?,23?,27-/m1/s1.
What are the key properties of 3,3-diamino-N-[5-fluoro-4-(8-methyl-9-oxo-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl)piperidin-3-yl]-2-[(6R)-3-fluoro-6-methyl-6-propyl-3,4,5,7-tetrahydro-2H-azocin-8-yl]propanamide?
3,3-diamino-N-[5-fluoro-4-(8-methyl-9-oxo-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl)piperidin-3-yl]-2-[(6R)-3-fluoro-6-methyl-6-propyl-3,4,5,7-tetrahydro-2H-azocin-8-yl]propanamide has a molecular weight of 554.73 g/mol, XLogP of -0.13, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diamino-N-[5-fluoro-4-(8-methyl-9-oxo-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl)piperidin-3-yl]-2-[(6R)-3-fluoro-6-methyl-6-propyl-3,4,5,7-tetrahydro-2H-azocin-8-yl]propanamide is sourced from PubChem (CID 138645415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).