3,3-diamino-2-(1,4-diethyl-8-fluoro-4-methylazonan-2-yl)-N-[5-fluoro-4-[4-(morpholine-4-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide

C31H57F2N7O3 — CID 123726688

About 3,3-diamino-2-(1,4-diethyl-8-fluoro-4-methylazonan-2-yl)-N-[5-fluoro-4-[4-(morpholine-4-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide

3,3-diamino-2-(1,4-diethyl-8-fluoro-4-methylazonan-2-yl)-N-[5-fluoro-4-[4-(morpholine-4-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide (PubChem CID 123726688) has the molecular formula C31H57F2N7O3 and a molecular weight of 613.84 g/mol. Its IUPAC name is 3,3-diamino-2-(1,4-diethyl-8-fluoro-4-methylazonan-2-yl)-N-[5-fluoro-4-[4-(morpholine-4-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide.

Molecular Properties

• Compound Name: 3,3-diamino-2-(1,4-diethyl-8-fluoro-4-methylazonan-2-yl)-N-[5-fluoro-4-[4-(morpholine-4-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide
• PubChem CID: 123726688
• Molecular Formula: C31H57F2N7O3
• Molecular Weight: 613.84 g/mol
• Exact Mass: 613.45
• IUPAC Name: 3,3-diamino-2-(1,4-diethyl-8-fluoro-4-methylazonan-2-yl)-N-[5-fluoro-4-[4-(morpholine-4-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide
• SMILES: CCN1CC(F)CCCC(C)(CC)CC1C(C(=O)NC1CNCC(F)C1N1CCC(C(=O)N2CCOCC2)CC1)C(N)N
• InChI: InChI=1S/C31H57F2N7O3/c1-4-31(3)10-6-7-22(32)20-38(5-2)25(17-31)26(28(34)35)29(41)37-24-19-36-18-23(33)27(24)39-11-8-21(9-12-39)30(42)40-13-15-43-16-14-40/h21-28,36H,4-20,34-35H2,1-3H3,(H,37,41)
• InChIKey: KIPWBPGNTCMZIB-UHFFFAOYSA-N
• XLogP: 1.23
• TPSA: 129.19 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	613.84
LogP ≤ 5	1.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,3-diamino-2-(1,4-diethyl-8-fluoro-4-methylazonan-2-yl)-N-[5-fluoro-4-[4-(morpholine-4-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide?

The IUPAC name of 3,3-diamino-2-(1,4-diethyl-8-fluoro-4-methylazonan-2-yl)-N-[5-fluoro-4-[4-(morpholine-4-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide (CID 123726688) is 3,3-diamino-2-(1,4-diethyl-8-fluoro-4-methylazonan-2-yl)-N-[5-fluoro-4-[4-(morpholine-4-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide.

What is the SMILES notation for 3,3-diamino-2-(1,4-diethyl-8-fluoro-4-methylazonan-2-yl)-N-[5-fluoro-4-[4-(morpholine-4-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide?

The canonical SMILES for 3,3-diamino-2-(1,4-diethyl-8-fluoro-4-methylazonan-2-yl)-N-[5-fluoro-4-[4-(morpholine-4-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide is CCN1CC(F)CCCC(C)(CC)CC1C(C(=O)NC1CNCC(F)C1N1CCC(C(=O)N2CCOCC2)CC1)C(N)N.

What is the InChIKey of 3,3-diamino-2-(1,4-diethyl-8-fluoro-4-methylazonan-2-yl)-N-[5-fluoro-4-[4-(morpholine-4-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide?

The InChIKey is KIPWBPGNTCMZIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H57F2N7O3/c1-4-31(3)10-6-7-22(32)20-38(5-2)25(17-31)26(28(34)35)29(41)37-24-19-36-18-23(33)27(24)39-11-8-21(9-12-39)30(42)40-13-15-43-16-14-40/h21-28,36H,4-20,34-35H2,1-3H3,(H,37,41).

What are the key properties of 3,3-diamino-2-(1,4-diethyl-8-fluoro-4-methylazonan-2-yl)-N-[5-fluoro-4-[4-(morpholine-4-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide?

3,3-diamino-2-(1,4-diethyl-8-fluoro-4-methylazonan-2-yl)-N-[5-fluoro-4-[4-(morpholine-4-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide has a molecular weight of 613.84 g/mol, XLogP of 1.23, 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-(1,4-diethyl-8-fluoro-4-methylazonan-2-yl)-N-[5-fluoro-4-[4-(morpholine-4-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide is sourced from PubChem (CID 123726688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).