3,3-diamino-2-(11-fluoro-9-azaspiro[5.7]tridecan-8-yl)-N-[4-(2-oxa-8-azaspiro[3.5]nonan-8-yl)piperidin-3-yl]propanamide

C27H49FN6O2 — CID 155150747

IUPAC3,3-diamino-2-(11-fluoro-9-azaspiro[5.7]tridecan-8-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(CCCCC2)CCC(F)CN1
InChIInChI=1S/C27H49FN6O2/c28-19-5-10-26(7-2-1-3-8-26)13-20(32-14-19)23(24(29)30)25(35)33-21-15-31-11-6-22(21)34-12-4-9-27(16-34)17-36-18-27/h19-24,31-32H,1-18,29-30H2,(H,33,35)
InChIKeyFHZIMVQGYRPHOR-UHFFFAOYSA-N
MW508.73 g/mol
LogP1.24
Rot. Bonds5

About 3,3-diamino-2-(11-fluoro-9-azaspiro[5.7]tridecan-8-yl)-N-[4-(2-oxa-8-azaspiro[3.5]nonan-8-yl)piperidin-3-yl]propanamide

3,3-diamino-2-(11-fluoro-9-azaspiro[5.7]tridecan-8-yl)-N-[4-(2-oxa-8-azaspiro[3.5]nonan-8-yl)piperidin-3-yl]propanamide (PubChem CID 155150747) has the molecular formula C27H49FN6O2 and a molecular weight of 508.73 g/mol. Its IUPAC name is 3,3-diamino-2-(11-fluoro-9-azaspiro[5.7]tridecan-8-yl)-N-[4-(2-oxa-8-azaspiro[3.5]nonan-8-yl)piperidin-3-yl]propanamide.

Molecular Properties

Compound Name3,3-diamino-2-(11-fluoro-9-azaspiro[5.7]tridecan-8-yl)-N-[4-(2-oxa-8-azaspiro[3.5]nonan-8-yl)piperidin-3-yl]propanamide
PubChem CID155150747
Molecular FormulaC27H49FN6O2
Molecular Weight508.73 g/mol
Exact Mass508.39
IUPAC Name3,3-diamino-2-(11-fluoro-9-azaspiro[5.7]tridecan-8-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(CCCCC2)CCC(F)CN1
InChIInChI=1S/C27H49FN6O2/c28-19-5-10-26(7-2-1-3-8-26)13-20(32-14-19)23(24(29)30)25(35)33-21-15-31-11-6-22(21)34-12-4-9-27(16-34)17-36-18-27/h19-24,31-32H,1-18,29-30H2,(H,33,35)
InChIKeyFHZIMVQGYRPHOR-UHFFFAOYSA-N
XLogP1.24
TPSA117.67 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.73
LogP ≤ 51.24
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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-(11-fluoro-9-azaspiro[5.7]tridecan-8-yl)-N-[4-(2-oxa-8-azaspiro[3.5]nonan-8-yl)piperidin-3-yl]propanamide?
The IUPAC name of 3,3-diamino-2-(11-fluoro-9-azaspiro[5.7]tridecan-8-yl)-N-[4-(2-oxa-8-azaspiro[3.5]nonan-8-yl)piperidin-3-yl]propanamide (CID 155150747) is 3,3-diamino-2-(11-fluoro-9-azaspiro[5.7]tridecan-8-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-(11-fluoro-9-azaspiro[5.7]tridecan-8-yl)-N-[4-(2-oxa-8-azaspiro[3.5]nonan-8-yl)piperidin-3-yl]propanamide?
The canonical SMILES for 3,3-diamino-2-(11-fluoro-9-azaspiro[5.7]tridecan-8-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(CCCCC2)CCC(F)CN1.
What is the InChIKey of 3,3-diamino-2-(11-fluoro-9-azaspiro[5.7]tridecan-8-yl)-N-[4-(2-oxa-8-azaspiro[3.5]nonan-8-yl)piperidin-3-yl]propanamide?
The InChIKey is FHZIMVQGYRPHOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H49FN6O2/c28-19-5-10-26(7-2-1-3-8-26)13-20(32-14-19)23(24(29)30)25(35)33-21-15-31-11-6-22(21)34-12-4-9-27(16-34)17-36-18-27/h19-24,31-32H,1-18,29-30H2,(H,33,35).
What are the key properties of 3,3-diamino-2-(11-fluoro-9-azaspiro[5.7]tridecan-8-yl)-N-[4-(2-oxa-8-azaspiro[3.5]nonan-8-yl)piperidin-3-yl]propanamide?
3,3-diamino-2-(11-fluoro-9-azaspiro[5.7]tridecan-8-yl)-N-[4-(2-oxa-8-azaspiro[3.5]nonan-8-yl)piperidin-3-yl]propanamide has a molecular weight of 508.73 g/mol, XLogP of 1.24, 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-(11-fluoro-9-azaspiro[5.7]tridecan-8-yl)-N-[4-(2-oxa-8-azaspiro[3.5]nonan-8-yl)piperidin-3-yl]propanamide is sourced from PubChem (CID 155150747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).