3,3-diamino-2-(10-fluoro-8-azaspiro[4.7]dodecan-7-yl)-N-[4-(2-oxa-8-azaspiro[3.5]nonan-8-yl)piperidin-3-yl]propanamide

C26H47FN6O2 — CID 138645896

IUPAC3,3-diamino-2-(10-fluoro-8-azaspiro[4.7]dodecan-7-yl)-N-[4-(2-oxa-8-azaspiro[3.5]nonan-8-yl)piperidin-3-yl]propanamide
SMILESNC(N)C(C(=O)NC1CNCCC1N1CCCC2(COC2)C1)C1CC2(CCCC2)CCC(F)CN1
InChIInChI=1S/C26H47FN6O2/c27-18-4-9-25(6-1-2-7-25)12-19(31-13-18)22(23(28)29)24(34)32-20-14-30-10-5-21(20)33-11-3-8-26(15-33)16-35-17-26/h18-23,30-31H,1-17,28-29H2,(H,32,34)
InChIKeyMMTQOIPGGXLEQS-UHFFFAOYSA-N
MW494.70 g/mol
LogP0.85
Rot. Bonds5

About 3,3-diamino-2-(10-fluoro-8-azaspiro[4.7]dodecan-7-yl)-N-[4-(2-oxa-8-azaspiro[3.5]nonan-8-yl)piperidin-3-yl]propanamide

3,3-diamino-2-(10-fluoro-8-azaspiro[4.7]dodecan-7-yl)-N-[4-(2-oxa-8-azaspiro[3.5]nonan-8-yl)piperidin-3-yl]propanamide (PubChem CID 138645896) has the molecular formula C26H47FN6O2 and a molecular weight of 494.70 g/mol. Its IUPAC name is 3,3-diamino-2-(10-fluoro-8-azaspiro[4.7]dodecan-7-yl)-N-[4-(2-oxa-8-azaspiro[3.5]nonan-8-yl)piperidin-3-yl]propanamide.

Molecular Properties

Compound Name3,3-diamino-2-(10-fluoro-8-azaspiro[4.7]dodecan-7-yl)-N-[4-(2-oxa-8-azaspiro[3.5]nonan-8-yl)piperidin-3-yl]propanamide
PubChem CID138645896
Molecular FormulaC26H47FN6O2
Molecular Weight494.70 g/mol
Exact Mass494.37
IUPAC Name3,3-diamino-2-(10-fluoro-8-azaspiro[4.7]dodecan-7-yl)-N-[4-(2-oxa-8-azaspiro[3.5]nonan-8-yl)piperidin-3-yl]propanamide
SMILESNC(N)C(C(=O)NC1CNCCC1N1CCCC2(COC2)C1)C1CC2(CCCC2)CCC(F)CN1
InChIInChI=1S/C26H47FN6O2/c27-18-4-9-25(6-1-2-7-25)12-19(31-13-18)22(23(28)29)24(34)32-20-14-30-10-5-21(20)33-11-3-8-26(15-33)16-35-17-26/h18-23,30-31H,1-17,28-29H2,(H,32,34)
InChIKeyMMTQOIPGGXLEQS-UHFFFAOYSA-N
XLogP0.85
TPSA117.67 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.70
LogP ≤ 50.85
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3,3-diamino-2-(10-fluoro-8-azaspiro[4.7]dodecan-7-yl)-N-[4-(2-oxa-8-azaspiro[3.5]nonan-8-yl)piperidin-3-yl]propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,3-diamino-2-(10-fluoro-8-azaspiro[4.7]dodecan-7-yl)-N-[4-(2-oxa-8-azaspiro[3.5]nonan-8-yl)piperidin-3-yl]propanamide?
The IUPAC name of 3,3-diamino-2-(10-fluoro-8-azaspiro[4.7]dodecan-7-yl)-N-[4-(2-oxa-8-azaspiro[3.5]nonan-8-yl)piperidin-3-yl]propanamide (CID 138645896) is 3,3-diamino-2-(10-fluoro-8-azaspiro[4.7]dodecan-7-yl)-N-[4-(2-oxa-8-azaspiro[3.5]nonan-8-yl)piperidin-3-yl]propanamide.
What is the SMILES notation for 3,3-diamino-2-(10-fluoro-8-azaspiro[4.7]dodecan-7-yl)-N-[4-(2-oxa-8-azaspiro[3.5]nonan-8-yl)piperidin-3-yl]propanamide?
The canonical SMILES for 3,3-diamino-2-(10-fluoro-8-azaspiro[4.7]dodecan-7-yl)-N-[4-(2-oxa-8-azaspiro[3.5]nonan-8-yl)piperidin-3-yl]propanamide is NC(N)C(C(=O)NC1CNCCC1N1CCCC2(COC2)C1)C1CC2(CCCC2)CCC(F)CN1.
What is the InChIKey of 3,3-diamino-2-(10-fluoro-8-azaspiro[4.7]dodecan-7-yl)-N-[4-(2-oxa-8-azaspiro[3.5]nonan-8-yl)piperidin-3-yl]propanamide?
The InChIKey is MMTQOIPGGXLEQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H47FN6O2/c27-18-4-9-25(6-1-2-7-25)12-19(31-13-18)22(23(28)29)24(34)32-20-14-30-10-5-21(20)33-11-3-8-26(15-33)16-35-17-26/h18-23,30-31H,1-17,28-29H2,(H,32,34).
What are the key properties of 3,3-diamino-2-(10-fluoro-8-azaspiro[4.7]dodecan-7-yl)-N-[4-(2-oxa-8-azaspiro[3.5]nonan-8-yl)piperidin-3-yl]propanamide?
3,3-diamino-2-(10-fluoro-8-azaspiro[4.7]dodecan-7-yl)-N-[4-(2-oxa-8-azaspiro[3.5]nonan-8-yl)piperidin-3-yl]propanamide has a molecular weight of 494.70 g/mol, XLogP of 0.85, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diamino-2-(10-fluoro-8-azaspiro[4.7]dodecan-7-yl)-N-[4-(2-oxa-8-azaspiro[3.5]nonan-8-yl)piperidin-3-yl]propanamide is sourced from PubChem (CID 138645896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).