3,3-diamino-2-(6-butyl-3-fluoro-1-azabicyclo[4.2.0]octan-8-yl)-N-[4-[4-(1-ethylpiperidine-2-carbonyl)piperazin-1-yl]-5-fluoropiperidin-3-yl]propanamide

C31H56F2N8O2 — CID 155150868

IUPAC3,3-diamino-2-(6-butyl-3-fluoro-1-azabicyclo[4.2.0]octan-8-yl)-N-[4-[4-(1-ethylpiperidine-2-carbonyl)piperazin-1-yl]-5-fluoropiperidin-3-yl]propanamide
SMILESCCCCC12CCC(F)CN1C(C(C(=O)NC1CNCC(F)C1N1CCN(C(=O)C3CCCCN3CC)CC1)C(N)N)C2
InChIInChI=1S/C31H56F2N8O2/c1-3-5-10-31-11-9-21(32)20-41(31)25(17-31)26(28(34)35)29(42)37-23-19-36-18-22(33)27(23)39-13-15-40(16-14-39)30(43)24-8-6-7-12-38(24)4-2/h21-28,36H,3-20,34-35H2,1-2H3,(H,37,42)
InChIKeyOMGWAIHZQOQFNF-UHFFFAOYSA-N
MW610.84 g/mol
LogP0.79
Rot. Bonds10

About 3,3-diamino-2-(6-butyl-3-fluoro-1-azabicyclo[4.2.0]octan-8-yl)-N-[4-[4-(1-ethylpiperidine-2-carbonyl)piperazin-1-yl]-5-fluoropiperidin-3-yl]propanamide

3,3-diamino-2-(6-butyl-3-fluoro-1-azabicyclo[4.2.0]octan-8-yl)-N-[4-[4-(1-ethylpiperidine-2-carbonyl)piperazin-1-yl]-5-fluoropiperidin-3-yl]propanamide (PubChem CID 155150868) has the molecular formula C31H56F2N8O2 and a molecular weight of 610.84 g/mol. Its IUPAC name is 3,3-diamino-2-(6-butyl-3-fluoro-1-azabicyclo[4.2.0]octan-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-butyl-3-fluoro-1-azabicyclo[4.2.0]octan-8-yl)-N-[4-[4-(1-ethylpiperidine-2-carbonyl)piperazin-1-yl]-5-fluoropiperidin-3-yl]propanamide
PubChem CID155150868
Molecular FormulaC31H56F2N8O2
Molecular Weight610.84 g/mol
Exact Mass610.45
IUPAC Name3,3-diamino-2-(6-butyl-3-fluoro-1-azabicyclo[4.2.0]octan-8-yl)-N-[4-[4-(1-ethylpiperidine-2-carbonyl)piperazin-1-yl]-5-fluoropiperidin-3-yl]propanamide
SMILESCCCCC12CCC(F)CN1C(C(C(=O)NC1CNCC(F)C1N1CCN(C(=O)C3CCCCN3CC)CC1)C(N)N)C2
InChIInChI=1S/C31H56F2N8O2/c1-3-5-10-31-11-9-21(32)20-41(31)25(17-31)26(28(34)35)29(42)37-23-19-36-18-22(33)27(23)39-13-15-40(16-14-39)30(43)24-8-6-7-12-38(24)4-2/h21-28,36H,3-20,34-35H2,1-2H3,(H,37,42)
InChIKeyOMGWAIHZQOQFNF-UHFFFAOYSA-N
XLogP0.79
TPSA123.20 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.84
LogP ≤ 50.79
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-butyl-3-fluoro-1-azabicyclo[4.2.0]octan-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-butyl-3-fluoro-1-azabicyclo[4.2.0]octan-8-yl)-N-[4-[4-(1-ethylpiperidine-2-carbonyl)piperazin-1-yl]-5-fluoropiperidin-3-yl]propanamide (CID 155150868) is 3,3-diamino-2-(6-butyl-3-fluoro-1-azabicyclo[4.2.0]octan-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-butyl-3-fluoro-1-azabicyclo[4.2.0]octan-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-butyl-3-fluoro-1-azabicyclo[4.2.0]octan-8-yl)-N-[4-[4-(1-ethylpiperidine-2-carbonyl)piperazin-1-yl]-5-fluoropiperidin-3-yl]propanamide is CCCCC12CCC(F)CN1C(C(C(=O)NC1CNCC(F)C1N1CCN(C(=O)C3CCCCN3CC)CC1)C(N)N)C2.
What is the InChIKey of 3,3-diamino-2-(6-butyl-3-fluoro-1-azabicyclo[4.2.0]octan-8-yl)-N-[4-[4-(1-ethylpiperidine-2-carbonyl)piperazin-1-yl]-5-fluoropiperidin-3-yl]propanamide?
The InChIKey is OMGWAIHZQOQFNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H56F2N8O2/c1-3-5-10-31-11-9-21(32)20-41(31)25(17-31)26(28(34)35)29(42)37-23-19-36-18-22(33)27(23)39-13-15-40(16-14-39)30(43)24-8-6-7-12-38(24)4-2/h21-28,36H,3-20,34-35H2,1-2H3,(H,37,42).
What are the key properties of 3,3-diamino-2-(6-butyl-3-fluoro-1-azabicyclo[4.2.0]octan-8-yl)-N-[4-[4-(1-ethylpiperidine-2-carbonyl)piperazin-1-yl]-5-fluoropiperidin-3-yl]propanamide?
3,3-diamino-2-(6-butyl-3-fluoro-1-azabicyclo[4.2.0]octan-8-yl)-N-[4-[4-(1-ethylpiperidine-2-carbonyl)piperazin-1-yl]-5-fluoropiperidin-3-yl]propanamide has a molecular weight of 610.84 g/mol, XLogP of 0.79, 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-butyl-3-fluoro-1-azabicyclo[4.2.0]octan-8-yl)-N-[4-[4-(1-ethylpiperidine-2-carbonyl)piperazin-1-yl]-5-fluoropiperidin-3-yl]propanamide is sourced from PubChem (CID 155150868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).