3,3-diamino-2-(6-fluoro-4-azatricyclo[6.5.1.01,8]tetradecan-3-yl)-N-[4-[5-(oxetan-3-yl)-2,5-diazabicyclo[4.1.0]heptan-2-yl]piperidin-3-yl]propanamide

C29H50FN7O2 — CID 123845181

IUPAC3,3-diamino-2-(6-fluoro-4-azatricyclo[6.5.1.01,8]tetradecan-3-yl)-N-[4-[5-(oxetan-3-yl)-2,5-diazabicyclo[4.1.0]heptan-2-yl]piperidin-3-yl]propanamide
SMILESNC(N)C(C(=O)NC1CNCCC1N1CCN(C2COC2)C2CC21)C1CC23CCCCCC2(CC(F)CN1)C3
InChIInChI=1S/C29H50FN7O2/c30-18-11-28-5-2-1-3-6-29(28,17-28)12-20(34-13-18)25(26(31)32)27(38)35-21-14-33-7-4-22(21)37-9-8-36(19-15-39-16-19)23-10-24(23)37/h18-26,33-34H,1-17,31-32H2,(H,35,38)
InChIKeyAEVNPFBRZHEOPU-UHFFFAOYSA-N
MW547.76 g/mol
LogP0.28
Rot. Bonds6

About 3,3-diamino-2-(6-fluoro-4-azatricyclo[6.5.1.01,8]tetradecan-3-yl)-N-[4-[5-(oxetan-3-yl)-2,5-diazabicyclo[4.1.0]heptan-2-yl]piperidin-3-yl]propanamide

3,3-diamino-2-(6-fluoro-4-azatricyclo[6.5.1.01,8]tetradecan-3-yl)-N-[4-[5-(oxetan-3-yl)-2,5-diazabicyclo[4.1.0]heptan-2-yl]piperidin-3-yl]propanamide (PubChem CID 123845181) has the molecular formula C29H50FN7O2 and a molecular weight of 547.76 g/mol. Its IUPAC name is 3,3-diamino-2-(6-fluoro-4-azatricyclo[6.5.1.01,8]tetradecan-3-yl)-N-[4-[5-(oxetan-3-yl)-2,5-diazabicyclo[4.1.0]heptan-2-yl]piperidin-3-yl]propanamide.

Molecular Properties

Compound Name3,3-diamino-2-(6-fluoro-4-azatricyclo[6.5.1.01,8]tetradecan-3-yl)-N-[4-[5-(oxetan-3-yl)-2,5-diazabicyclo[4.1.0]heptan-2-yl]piperidin-3-yl]propanamide
PubChem CID123845181
Molecular FormulaC29H50FN7O2
Molecular Weight547.76 g/mol
Exact Mass547.40
IUPAC Name3,3-diamino-2-(6-fluoro-4-azatricyclo[6.5.1.01,8]tetradecan-3-yl)-N-[4-[5-(oxetan-3-yl)-2,5-diazabicyclo[4.1.0]heptan-2-yl]piperidin-3-yl]propanamide
SMILESNC(N)C(C(=O)NC1CNCCC1N1CCN(C2COC2)C2CC21)C1CC23CCCCCC2(CC(F)CN1)C3
InChIInChI=1S/C29H50FN7O2/c30-18-11-28-5-2-1-3-6-29(28,17-28)12-20(34-13-18)25(26(31)32)27(38)35-21-14-33-7-4-22(21)37-9-8-36(19-15-39-16-19)23-10-24(23)37/h18-26,33-34H,1-17,31-32H2,(H,35,38)
InChIKeyAEVNPFBRZHEOPU-UHFFFAOYSA-N
XLogP0.28
TPSA120.91 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.76
LogP ≤ 50.28
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3,3-diamino-2-(6-fluoro-4-azatricyclo[6.5.1.01,8]tetradecan-3-yl)-N-[4-[5-(oxetan-3-yl)-2,5-diazabicyclo[4.1.0]heptan-2-yl]piperidin-3-yl]propanamide with MolForge

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Related Compounds

3,3-diamino-2-(6-fluoro-8-methyl-1-propyl-4-azabicyclo[6.1.0]nonan-3-yl)-N-[5-fluoro-4-[4-(oxetan-3-yl)piperazin-1-yl]piperidin-3-yl]propanamide
CID 123583053
3,3-diamino-2-(1,8-diethyl-6-fluoro-4-methyl-4-azabicyclo[6.1.0]nonan-3-yl)-N-[4-[4-(2-methoxyethyl)piperazin-1-yl]piperidin-3-yl]propanamide
CID 123825797

Frequently Asked Questions

What is the IUPAC name of 3,3-diamino-2-(6-fluoro-4-azatricyclo[6.5.1.01,8]tetradecan-3-yl)-N-[4-[5-(oxetan-3-yl)-2,5-diazabicyclo[4.1.0]heptan-2-yl]piperidin-3-yl]propanamide?
The IUPAC name of 3,3-diamino-2-(6-fluoro-4-azatricyclo[6.5.1.01,8]tetradecan-3-yl)-N-[4-[5-(oxetan-3-yl)-2,5-diazabicyclo[4.1.0]heptan-2-yl]piperidin-3-yl]propanamide (CID 123845181) is 3,3-diamino-2-(6-fluoro-4-azatricyclo[6.5.1.01,8]tetradecan-3-yl)-N-[4-[5-(oxetan-3-yl)-2,5-diazabicyclo[4.1.0]heptan-2-yl]piperidin-3-yl]propanamide.
What is the SMILES notation for 3,3-diamino-2-(6-fluoro-4-azatricyclo[6.5.1.01,8]tetradecan-3-yl)-N-[4-[5-(oxetan-3-yl)-2,5-diazabicyclo[4.1.0]heptan-2-yl]piperidin-3-yl]propanamide?
The canonical SMILES for 3,3-diamino-2-(6-fluoro-4-azatricyclo[6.5.1.01,8]tetradecan-3-yl)-N-[4-[5-(oxetan-3-yl)-2,5-diazabicyclo[4.1.0]heptan-2-yl]piperidin-3-yl]propanamide is NC(N)C(C(=O)NC1CNCCC1N1CCN(C2COC2)C2CC21)C1CC23CCCCCC2(CC(F)CN1)C3.
What is the InChIKey of 3,3-diamino-2-(6-fluoro-4-azatricyclo[6.5.1.01,8]tetradecan-3-yl)-N-[4-[5-(oxetan-3-yl)-2,5-diazabicyclo[4.1.0]heptan-2-yl]piperidin-3-yl]propanamide?
The InChIKey is AEVNPFBRZHEOPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H50FN7O2/c30-18-11-28-5-2-1-3-6-29(28,17-28)12-20(34-13-18)25(26(31)32)27(38)35-21-14-33-7-4-22(21)37-9-8-36(19-15-39-16-19)23-10-24(23)37/h18-26,33-34H,1-17,31-32H2,(H,35,38).
What are the key properties of 3,3-diamino-2-(6-fluoro-4-azatricyclo[6.5.1.01,8]tetradecan-3-yl)-N-[4-[5-(oxetan-3-yl)-2,5-diazabicyclo[4.1.0]heptan-2-yl]piperidin-3-yl]propanamide?
3,3-diamino-2-(6-fluoro-4-azatricyclo[6.5.1.01,8]tetradecan-3-yl)-N-[4-[5-(oxetan-3-yl)-2,5-diazabicyclo[4.1.0]heptan-2-yl]piperidin-3-yl]propanamide has a molecular weight of 547.76 g/mol, XLogP of 0.28, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diamino-2-(6-fluoro-4-azatricyclo[6.5.1.01,8]tetradecan-3-yl)-N-[4-[5-(oxetan-3-yl)-2,5-diazabicyclo[4.1.0]heptan-2-yl]piperidin-3-yl]propanamide is sourced from PubChem (CID 123845181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).