3,3-diamino-2-(4,4-diethyl-7-fluoro-3,5,6,7-tetrahydro-2H-azocin-2-yl)-N-[5-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]piperidin-3-yl]propanamide

C27H50FN7O2 — CID 134321593

IUPAC3,3-diamino-2-(4,4-diethyl-7-fluoro-3,5,6,7-tetrahydro-2H-azocin-2-yl)-N-[5-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]piperidin-3-yl]propanamide
SMILESCCC1(CC)CCC(F)/C=N\C(C(C(=O)NC2CNCC(C)C2N2CCN(C3COC3)CC2)C(N)N)C1
InChIInChI=1S/C27H50FN7O2/c1-4-27(5-2)7-6-19(28)14-32-21(12-27)23(25(29)30)26(36)33-22-15-31-13-18(3)24(22)35-10-8-34(9-11-35)20-16-37-17-20/h14,18-25,31H,4-13,15-17,29-30H2,1-3H3,(H,33,36)/b32-14-
InChIKeyIWIKSCTYKQTHGD-LPEPFOFCSA-N
MW523.74 g/mol
LogP0.72
Rot. Bonds8

About 3,3-diamino-2-(4,4-diethyl-7-fluoro-3,5,6,7-tetrahydro-2H-azocin-2-yl)-N-[5-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]piperidin-3-yl]propanamide

3,3-diamino-2-(4,4-diethyl-7-fluoro-3,5,6,7-tetrahydro-2H-azocin-2-yl)-N-[5-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]piperidin-3-yl]propanamide (PubChem CID 134321593) has the molecular formula C27H50FN7O2 and a molecular weight of 523.74 g/mol. Its IUPAC name is 3,3-diamino-2-(4,4-diethyl-7-fluoro-3,5,6,7-tetrahydro-2H-azocin-2-yl)-N-[5-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]piperidin-3-yl]propanamide.

Molecular Properties

Compound Name3,3-diamino-2-(4,4-diethyl-7-fluoro-3,5,6,7-tetrahydro-2H-azocin-2-yl)-N-[5-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]piperidin-3-yl]propanamide
PubChem CID134321593
Molecular FormulaC27H50FN7O2
Molecular Weight523.74 g/mol
Exact Mass523.40
IUPAC Name3,3-diamino-2-(4,4-diethyl-7-fluoro-3,5,6,7-tetrahydro-2H-azocin-2-yl)-N-[5-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]piperidin-3-yl]propanamide
SMILESCCC1(CC)CCC(F)/C=N\C(C(C(=O)NC2CNCC(C)C2N2CCN(C3COC3)CC2)C(N)N)C1
InChIInChI=1S/C27H50FN7O2/c1-4-27(5-2)7-6-19(28)14-32-21(12-27)23(25(29)30)26(36)33-22-15-31-13-18(3)24(22)35-10-8-34(9-11-35)20-16-37-17-20/h14,18-25,31H,4-13,15-17,29-30H2,1-3H3,(H,33,36)/b32-14-
InChIKeyIWIKSCTYKQTHGD-LPEPFOFCSA-N
XLogP0.72
TPSA121.24 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.74
LogP ≤ 50.72
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-(4,4-diethyl-7-fluoro-3,5,6,7-tetrahydro-2H-azocin-2-yl)-N-[5-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]piperidin-3-yl]propanamide?
The IUPAC name of 3,3-diamino-2-(4,4-diethyl-7-fluoro-3,5,6,7-tetrahydro-2H-azocin-2-yl)-N-[5-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]piperidin-3-yl]propanamide (CID 134321593) is 3,3-diamino-2-(4,4-diethyl-7-fluoro-3,5,6,7-tetrahydro-2H-azocin-2-yl)-N-[5-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]piperidin-3-yl]propanamide.
What is the SMILES notation for 3,3-diamino-2-(4,4-diethyl-7-fluoro-3,5,6,7-tetrahydro-2H-azocin-2-yl)-N-[5-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]piperidin-3-yl]propanamide?
The canonical SMILES for 3,3-diamino-2-(4,4-diethyl-7-fluoro-3,5,6,7-tetrahydro-2H-azocin-2-yl)-N-[5-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]piperidin-3-yl]propanamide is CCC1(CC)CCC(F)/C=N\C(C(C(=O)NC2CNCC(C)C2N2CCN(C3COC3)CC2)C(N)N)C1.
What is the InChIKey of 3,3-diamino-2-(4,4-diethyl-7-fluoro-3,5,6,7-tetrahydro-2H-azocin-2-yl)-N-[5-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]piperidin-3-yl]propanamide?
The InChIKey is IWIKSCTYKQTHGD-LPEPFOFCSA-N. The full InChI is InChI=1S/C27H50FN7O2/c1-4-27(5-2)7-6-19(28)14-32-21(12-27)23(25(29)30)26(36)33-22-15-31-13-18(3)24(22)35-10-8-34(9-11-35)20-16-37-17-20/h14,18-25,31H,4-13,15-17,29-30H2,1-3H3,(H,33,36)/b32-14-.
What are the key properties of 3,3-diamino-2-(4,4-diethyl-7-fluoro-3,5,6,7-tetrahydro-2H-azocin-2-yl)-N-[5-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]piperidin-3-yl]propanamide?
3,3-diamino-2-(4,4-diethyl-7-fluoro-3,5,6,7-tetrahydro-2H-azocin-2-yl)-N-[5-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]piperidin-3-yl]propanamide has a molecular weight of 523.74 g/mol, XLogP of 0.72, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diamino-2-(4,4-diethyl-7-fluoro-3,5,6,7-tetrahydro-2H-azocin-2-yl)-N-[5-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]piperidin-3-yl]propanamide is sourced from PubChem (CID 134321593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).