3,3-diamino-2-(6-ethyl-3-fluoro-6-propyl-3,4,5,7-tetrahydro-2H-azocin-8-yl)-N-[4-[4-(1-ethylpiperidine-2-carbonyl)piperazin-1-yl]-5-fluoropiperidin-3-yl]propanamide

C32H58F2N8O2 — CID 138645879

IUPAC3,3-diamino-2-(6-ethyl-3-fluoro-6-propyl-3,4,5,7-tetrahydro-2H-azocin-8-yl)-N-[4-[4-(1-ethylpiperidine-2-carbonyl)piperazin-1-yl]-5-fluoropiperidin-3-yl]propanamide
SMILESCCCC1(CC)CCC(F)C/N=C(/C(C(=O)NC2CNCC(F)C2N2CCN(C(=O)C3CCCCN3CC)CC2)C(N)N)C1
InChIInChI=1S/C32H58F2N8O2/c1-4-11-32(5-2)12-10-22(33)19-38-24(18-32)27(29(35)36)30(43)39-25-21-37-20-23(34)28(25)41-14-16-42(17-15-41)31(44)26-9-7-8-13-40(26)6-3/h22-23,25-29,37H,4-21,35-36H2,1-3H3,(H,39,43)/b38-24+
InChIKeyDBEZLHGUINIINA-RQXXSLPSSA-N
MW624.87 g/mol
LogP1.82
Rot. Bonds10

About 3,3-diamino-2-(6-ethyl-3-fluoro-6-propyl-3,4,5,7-tetrahydro-2H-azocin-8-yl)-N-[4-[4-(1-ethylpiperidine-2-carbonyl)piperazin-1-yl]-5-fluoropiperidin-3-yl]propanamide

3,3-diamino-2-(6-ethyl-3-fluoro-6-propyl-3,4,5,7-tetrahydro-2H-azocin-8-yl)-N-[4-[4-(1-ethylpiperidine-2-carbonyl)piperazin-1-yl]-5-fluoropiperidin-3-yl]propanamide (PubChem CID 138645879) has the molecular formula C32H58F2N8O2 and a molecular weight of 624.87 g/mol. Its IUPAC name is 3,3-diamino-2-(6-ethyl-3-fluoro-6-propyl-3,4,5,7-tetrahydro-2H-azocin-8-yl)-N-[4-[4-(1-ethylpiperidine-2-carbonyl)piperazin-1-yl]-5-fluoropiperidin-3-yl]propanamide.

Molecular Properties

Compound Name3,3-diamino-2-(6-ethyl-3-fluoro-6-propyl-3,4,5,7-tetrahydro-2H-azocin-8-yl)-N-[4-[4-(1-ethylpiperidine-2-carbonyl)piperazin-1-yl]-5-fluoropiperidin-3-yl]propanamide
PubChem CID138645879
Molecular FormulaC32H58F2N8O2
Molecular Weight624.87 g/mol
Exact Mass624.47
IUPAC Name3,3-diamino-2-(6-ethyl-3-fluoro-6-propyl-3,4,5,7-tetrahydro-2H-azocin-8-yl)-N-[4-[4-(1-ethylpiperidine-2-carbonyl)piperazin-1-yl]-5-fluoropiperidin-3-yl]propanamide
SMILESCCCC1(CC)CCC(F)C/N=C(/C(C(=O)NC2CNCC(F)C2N2CCN(C(=O)C3CCCCN3CC)CC2)C(N)N)C1
InChIInChI=1S/C32H58F2N8O2/c1-4-11-32(5-2)12-10-22(33)19-38-24(18-32)27(29(35)36)30(43)39-25-21-37-20-23(34)28(25)41-14-16-42(17-15-41)31(44)26-9-7-8-13-40(26)6-3/h22-23,25-29,37H,4-21,35-36H2,1-3H3,(H,39,43)/b38-24+
InChIKeyDBEZLHGUINIINA-RQXXSLPSSA-N
XLogP1.82
TPSA132.32 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500624.87
LogP ≤ 51.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3-diamino-2-(6-ethyl-3-fluoro-6-propyl-3,4,5,7-tetrahydro-2H-azocin-8-yl)-N-[4-[4-(1-ethylpiperidine-2-carbonyl)piperazin-1-yl]-5-fluoropiperidin-3-yl]propanamide?
The IUPAC name of 3,3-diamino-2-(6-ethyl-3-fluoro-6-propyl-3,4,5,7-tetrahydro-2H-azocin-8-yl)-N-[4-[4-(1-ethylpiperidine-2-carbonyl)piperazin-1-yl]-5-fluoropiperidin-3-yl]propanamide (CID 138645879) is 3,3-diamino-2-(6-ethyl-3-fluoro-6-propyl-3,4,5,7-tetrahydro-2H-azocin-8-yl)-N-[4-[4-(1-ethylpiperidine-2-carbonyl)piperazin-1-yl]-5-fluoropiperidin-3-yl]propanamide.
What is the SMILES notation for 3,3-diamino-2-(6-ethyl-3-fluoro-6-propyl-3,4,5,7-tetrahydro-2H-azocin-8-yl)-N-[4-[4-(1-ethylpiperidine-2-carbonyl)piperazin-1-yl]-5-fluoropiperidin-3-yl]propanamide?
The canonical SMILES for 3,3-diamino-2-(6-ethyl-3-fluoro-6-propyl-3,4,5,7-tetrahydro-2H-azocin-8-yl)-N-[4-[4-(1-ethylpiperidine-2-carbonyl)piperazin-1-yl]-5-fluoropiperidin-3-yl]propanamide is CCCC1(CC)CCC(F)C/N=C(/C(C(=O)NC2CNCC(F)C2N2CCN(C(=O)C3CCCCN3CC)CC2)C(N)N)C1.
What is the InChIKey of 3,3-diamino-2-(6-ethyl-3-fluoro-6-propyl-3,4,5,7-tetrahydro-2H-azocin-8-yl)-N-[4-[4-(1-ethylpiperidine-2-carbonyl)piperazin-1-yl]-5-fluoropiperidin-3-yl]propanamide?
The InChIKey is DBEZLHGUINIINA-RQXXSLPSSA-N. The full InChI is InChI=1S/C32H58F2N8O2/c1-4-11-32(5-2)12-10-22(33)19-38-24(18-32)27(29(35)36)30(43)39-25-21-37-20-23(34)28(25)41-14-16-42(17-15-41)31(44)26-9-7-8-13-40(26)6-3/h22-23,25-29,37H,4-21,35-36H2,1-3H3,(H,39,43)/b38-24+.
What are the key properties of 3,3-diamino-2-(6-ethyl-3-fluoro-6-propyl-3,4,5,7-tetrahydro-2H-azocin-8-yl)-N-[4-[4-(1-ethylpiperidine-2-carbonyl)piperazin-1-yl]-5-fluoropiperidin-3-yl]propanamide?
3,3-diamino-2-(6-ethyl-3-fluoro-6-propyl-3,4,5,7-tetrahydro-2H-azocin-8-yl)-N-[4-[4-(1-ethylpiperidine-2-carbonyl)piperazin-1-yl]-5-fluoropiperidin-3-yl]propanamide has a molecular weight of 624.87 g/mol, XLogP of 1.82, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diamino-2-(6-ethyl-3-fluoro-6-propyl-3,4,5,7-tetrahydro-2H-azocin-8-yl)-N-[4-[4-(1-ethylpiperidine-2-carbonyl)piperazin-1-yl]-5-fluoropiperidin-3-yl]propanamide is sourced from PubChem (CID 138645879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).