3,3-diamino-2-(7-ethyl-3-fluoro-1-azabicyclo[5.2.2]undecan-9-yl)-N-[5-fluoro-4-[4-(morpholine-4-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide

C30H53F2N7O3 — CID 123928805

About 3,3-diamino-2-(7-ethyl-3-fluoro-1-azabicyclo[5.2.2]undecan-9-yl)-N-[5-fluoro-4-[4-(morpholine-4-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide

3,3-diamino-2-(7-ethyl-3-fluoro-1-azabicyclo[5.2.2]undecan-9-yl)-N-[5-fluoro-4-[4-(morpholine-4-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide (PubChem CID 123928805) has the molecular formula C30H53F2N7O3 and a molecular weight of 597.80 g/mol. Its IUPAC name is 3,3-diamino-2-(7-ethyl-3-fluoro-1-azabicyclo[5.2.2]undecan-9-yl)-N-[5-fluoro-4-[4-(morpholine-4-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide.

Molecular Properties

• Compound Name: 3,3-diamino-2-(7-ethyl-3-fluoro-1-azabicyclo[5.2.2]undecan-9-yl)-N-[5-fluoro-4-[4-(morpholine-4-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide
• PubChem CID: 123928805
• Molecular Formula: C30H53F2N7O3
• Molecular Weight: 597.80 g/mol
• Exact Mass: 597.42
• IUPAC Name: 3,3-diamino-2-(7-ethyl-3-fluoro-1-azabicyclo[5.2.2]undecan-9-yl)-N-[5-fluoro-4-[4-(morpholine-4-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide
• SMILES: CCC12CCCC(F)CN(CC1)C(C(C(=O)NC1CNCC(F)C1N1CCC(C(=O)N3CCOCC3)CC1)C(N)N)C2
• InChI: InChI=1S/C30H53F2N7O3/c1-2-30-7-3-4-21(31)19-39(11-8-30)24(16-30)25(27(33)34)28(40)36-23-18-35-17-22(32)26(23)37-9-5-20(6-10-37)29(41)38-12-14-42-15-13-38/h20-27,35H,2-19,33-34H2,1H3,(H,36,40)
• InChIKey: WKDWQGIEGVWQFH-UHFFFAOYSA-N
• XLogP: 0.59
• TPSA: 129.19 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.80
LogP ≤ 5	0.59
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-(7-ethyl-3-fluoro-1-azabicyclo[5.2.2]undecan-9-yl)-N-[5-fluoro-4-[4-(morpholine-4-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide?

The IUPAC name of 3,3-diamino-2-(7-ethyl-3-fluoro-1-azabicyclo[5.2.2]undecan-9-yl)-N-[5-fluoro-4-[4-(morpholine-4-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide (CID 123928805) is 3,3-diamino-2-(7-ethyl-3-fluoro-1-azabicyclo[5.2.2]undecan-9-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-(7-ethyl-3-fluoro-1-azabicyclo[5.2.2]undecan-9-yl)-N-[5-fluoro-4-[4-(morpholine-4-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide?

The canonical SMILES for 3,3-diamino-2-(7-ethyl-3-fluoro-1-azabicyclo[5.2.2]undecan-9-yl)-N-[5-fluoro-4-[4-(morpholine-4-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide is CCC12CCCC(F)CN(CC1)C(C(C(=O)NC1CNCC(F)C1N1CCC(C(=O)N3CCOCC3)CC1)C(N)N)C2.

What is the InChIKey of 3,3-diamino-2-(7-ethyl-3-fluoro-1-azabicyclo[5.2.2]undecan-9-yl)-N-[5-fluoro-4-[4-(morpholine-4-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide?

The InChIKey is WKDWQGIEGVWQFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H53F2N7O3/c1-2-30-7-3-4-21(31)19-39(11-8-30)24(16-30)25(27(33)34)28(40)36-23-18-35-17-22(32)26(23)37-9-5-20(6-10-37)29(41)38-12-14-42-15-13-38/h20-27,35H,2-19,33-34H2,1H3,(H,36,40).

What are the key properties of 3,3-diamino-2-(7-ethyl-3-fluoro-1-azabicyclo[5.2.2]undecan-9-yl)-N-[5-fluoro-4-[4-(morpholine-4-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide?

3,3-diamino-2-(7-ethyl-3-fluoro-1-azabicyclo[5.2.2]undecan-9-yl)-N-[5-fluoro-4-[4-(morpholine-4-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide has a molecular weight of 597.80 g/mol, XLogP of 0.59, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3-diamino-2-(7-ethyl-3-fluoro-1-azabicyclo[5.2.2]undecan-9-yl)-N-[5-fluoro-4-[4-(morpholine-4-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide is sourced from PubChem (CID 123928805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).