8-amino-3-fluoro-N-[5-fluoro-4-[4-(4-piperidin-1-ylpiperidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]spiro[1,5-diazabicyclo[4.2.0]octane-2,1'-cyclohexane]-7-carboxamide

C33H56F2N8O2 — CID 123146615

IUPAC8-amino-3-fluoro-N-[5-fluoro-4-[4-(4-piperidin-1-ylpiperidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]spiro[1,5-diazabicyclo[4.2.0]octane-2,1'-cyclohexane]-7-carboxamide
SMILESNC1C(C(=O)NC2CNCC(F)C2N2CCC(C(=O)N3CCC(N4CCCCC4)CC3)CC2)C2NCC(F)C3(CCCCC3)N12
InChIInChI=1S/C33H56F2N8O2/c34-24-19-37-20-25(39-31(44)27-29(36)43-30(27)38-21-26(35)33(43)11-3-1-4-12-33)28(24)41-15-7-22(8-16-41)32(45)42-17-9-23(10-18-42)40-13-5-2-6-14-40/h22-30,37-38H,1-21,36H2,(H,39,44)
InChIKeyAYHUUOLLAFXCSO-UHFFFAOYSA-N
MW634.86 g/mol
LogP1.16
Rot. Bonds5

About 8-amino-3-fluoro-N-[5-fluoro-4-[4-(4-piperidin-1-ylpiperidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]spiro[1,5-diazabicyclo[4.2.0]octane-2,1'-cyclohexane]-7-carboxamide

8-amino-3-fluoro-N-[5-fluoro-4-[4-(4-piperidin-1-ylpiperidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]spiro[1,5-diazabicyclo[4.2.0]octane-2,1'-cyclohexane]-7-carboxamide (PubChem CID 123146615) has the molecular formula C33H56F2N8O2 and a molecular weight of 634.86 g/mol. Its IUPAC name is 8-amino-3-fluoro-N-[5-fluoro-4-[4-(4-piperidin-1-ylpiperidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]spiro[1,5-diazabicyclo[4.2.0]octane-2,1'-cyclohexane]-7-carboxamide.

Molecular Properties

Compound Name8-amino-3-fluoro-N-[5-fluoro-4-[4-(4-piperidin-1-ylpiperidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]spiro[1,5-diazabicyclo[4.2.0]octane-2,1'-cyclohexane]-7-carboxamide
PubChem CID123146615
Molecular FormulaC33H56F2N8O2
Molecular Weight634.86 g/mol
Exact Mass634.45
IUPAC Name8-amino-3-fluoro-N-[5-fluoro-4-[4-(4-piperidin-1-ylpiperidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]spiro[1,5-diazabicyclo[4.2.0]octane-2,1'-cyclohexane]-7-carboxamide
SMILESNC1C(C(=O)NC2CNCC(F)C2N2CCC(C(=O)N3CCC(N4CCCCC4)CC3)CC2)C2NCC(F)C3(CCCCC3)N12
InChIInChI=1S/C33H56F2N8O2/c34-24-19-37-20-25(39-31(44)27-29(36)43-30(27)38-21-26(35)33(43)11-3-1-4-12-33)28(24)41-15-7-22(8-16-41)32(45)42-17-9-23(10-18-42)40-13-5-2-6-14-40/h22-30,37-38H,1-21,36H2,(H,39,44)
InChIKeyAYHUUOLLAFXCSO-UHFFFAOYSA-N
XLogP1.16
TPSA109.21 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500634.86
LogP ≤ 51.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 8-amino-3-fluoro-N-[5-fluoro-4-[4-(4-piperidin-1-ylpiperidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]spiro[1,5-diazabicyclo[4.2.0]octane-2,1'-cyclohexane]-7-carboxamide with MolForge

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Related Compounds

3,3-diamino-2-(4-cyclopentyl-5-fluoro-1,3-diazinan-2-yl)-N-[5-fluoro-4-[4-(3-piperidin-1-ylazetidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide
CID 163980335

Frequently Asked Questions

What is the IUPAC name of 8-amino-3-fluoro-N-[5-fluoro-4-[4-(4-piperidin-1-ylpiperidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]spiro[1,5-diazabicyclo[4.2.0]octane-2,1'-cyclohexane]-7-carboxamide?
The IUPAC name of 8-amino-3-fluoro-N-[5-fluoro-4-[4-(4-piperidin-1-ylpiperidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]spiro[1,5-diazabicyclo[4.2.0]octane-2,1'-cyclohexane]-7-carboxamide (CID 123146615) is 8-amino-3-fluoro-N-[5-fluoro-4-[4-(4-piperidin-1-ylpiperidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]spiro[1,5-diazabicyclo[4.2.0]octane-2,1'-cyclohexane]-7-carboxamide.
What is the SMILES notation for 8-amino-3-fluoro-N-[5-fluoro-4-[4-(4-piperidin-1-ylpiperidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]spiro[1,5-diazabicyclo[4.2.0]octane-2,1'-cyclohexane]-7-carboxamide?
The canonical SMILES for 8-amino-3-fluoro-N-[5-fluoro-4-[4-(4-piperidin-1-ylpiperidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]spiro[1,5-diazabicyclo[4.2.0]octane-2,1'-cyclohexane]-7-carboxamide is NC1C(C(=O)NC2CNCC(F)C2N2CCC(C(=O)N3CCC(N4CCCCC4)CC3)CC2)C2NCC(F)C3(CCCCC3)N12.
What is the InChIKey of 8-amino-3-fluoro-N-[5-fluoro-4-[4-(4-piperidin-1-ylpiperidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]spiro[1,5-diazabicyclo[4.2.0]octane-2,1'-cyclohexane]-7-carboxamide?
The InChIKey is AYHUUOLLAFXCSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H56F2N8O2/c34-24-19-37-20-25(39-31(44)27-29(36)43-30(27)38-21-26(35)33(43)11-3-1-4-12-33)28(24)41-15-7-22(8-16-41)32(45)42-17-9-23(10-18-42)40-13-5-2-6-14-40/h22-30,37-38H,1-21,36H2,(H,39,44).
What are the key properties of 8-amino-3-fluoro-N-[5-fluoro-4-[4-(4-piperidin-1-ylpiperidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]spiro[1,5-diazabicyclo[4.2.0]octane-2,1'-cyclohexane]-7-carboxamide?
8-amino-3-fluoro-N-[5-fluoro-4-[4-(4-piperidin-1-ylpiperidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]spiro[1,5-diazabicyclo[4.2.0]octane-2,1'-cyclohexane]-7-carboxamide has a molecular weight of 634.86 g/mol, XLogP of 1.16, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-amino-3-fluoro-N-[5-fluoro-4-[4-(4-piperidin-1-ylpiperidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]spiro[1,5-diazabicyclo[4.2.0]octane-2,1'-cyclohexane]-7-carboxamide is sourced from PubChem (CID 123146615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).