2-amino-N-[4-[4-(1-azabicyclo[2.2.1]heptane-4-carbonyl)piperazin-1-yl]-5-fluoropiperidin-3-yl]-7-fluoro-9-heptan-4-yl-4-methyl-2,3,6,7,8,9-hexahydro-1H-1,5-diazonine-3-carboxamide

C32H56F2N8O2 — CID 134321883

IUPAC2-amino-N-[4-[4-(1-azabicyclo[2.2.1]heptane-4-carbonyl)piperazin-1-yl]-5-fluoropiperidin-3-yl]-7-fluoro-9-heptan-4-yl-4-methyl-2,3,6,7,8,9-hexahydro-1H-1,5-diazonine-3-carboxamide
SMILESCCCC(CCC)C1CC(F)C/N=C(/C)C(C(=O)NC2CNCC(F)C2N2CCN(C(=O)C34CCN(CC3)C4)CC2)C(N)N1
InChIInChI=1S/C32H56F2N8O2/c1-4-6-22(7-5-2)25-16-23(33)17-37-21(3)27(29(35)38-25)30(43)39-26-19-36-18-24(34)28(26)41-12-14-42(15-13-41)31(44)32-8-10-40(20-32)11-9-32/h22-29,36,38H,4-20,35H2,1-3H3,(H,39,43)/b37-21-
InChIKeyGJFKQZFEMVHTRH-DBSPGSINSA-N
MW622.85 g/mol
LogP1.30
Rot. Bonds9

About 2-amino-N-[4-[4-(1-azabicyclo[2.2.1]heptane-4-carbonyl)piperazin-1-yl]-5-fluoropiperidin-3-yl]-7-fluoro-9-heptan-4-yl-4-methyl-2,3,6,7,8,9-hexahydro-1H-1,5-diazonine-3-carboxamide

2-amino-N-[4-[4-(1-azabicyclo[2.2.1]heptane-4-carbonyl)piperazin-1-yl]-5-fluoropiperidin-3-yl]-7-fluoro-9-heptan-4-yl-4-methyl-2,3,6,7,8,9-hexahydro-1H-1,5-diazonine-3-carboxamide (PubChem CID 134321883) has the molecular formula C32H56F2N8O2 and a molecular weight of 622.85 g/mol. Its IUPAC name is 2-amino-N-[4-[4-(1-azabicyclo[2.2.1]heptane-4-carbonyl)piperazin-1-yl]-5-fluoropiperidin-3-yl]-7-fluoro-9-heptan-4-yl-4-methyl-2,3,6,7,8,9-hexahydro-1H-1,5-diazonine-3-carboxamide.

Molecular Properties

Compound Name2-amino-N-[4-[4-(1-azabicyclo[2.2.1]heptane-4-carbonyl)piperazin-1-yl]-5-fluoropiperidin-3-yl]-7-fluoro-9-heptan-4-yl-4-methyl-2,3,6,7,8,9-hexahydro-1H-1,5-diazonine-3-carboxamide
PubChem CID134321883
Molecular FormulaC32H56F2N8O2
Molecular Weight622.85 g/mol
Exact Mass622.45
IUPAC Name2-amino-N-[4-[4-(1-azabicyclo[2.2.1]heptane-4-carbonyl)piperazin-1-yl]-5-fluoropiperidin-3-yl]-7-fluoro-9-heptan-4-yl-4-methyl-2,3,6,7,8,9-hexahydro-1H-1,5-diazonine-3-carboxamide
SMILESCCCC(CCC)C1CC(F)C/N=C(/C)C(C(=O)NC2CNCC(F)C2N2CCN(C(=O)C34CCN(CC3)C4)CC2)C(N)N1
InChIInChI=1S/C32H56F2N8O2/c1-4-6-22(7-5-2)25-16-23(33)17-37-21(3)27(29(35)38-25)30(43)39-26-19-36-18-24(34)28(26)41-12-14-42(15-13-41)31(44)32-8-10-40(20-32)11-9-32/h22-29,36,38H,4-20,35H2,1-3H3,(H,39,43)/b37-21-
InChIKeyGJFKQZFEMVHTRH-DBSPGSINSA-N
XLogP1.30
TPSA118.33 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.85
LogP ≤ 51.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 2-amino-N-[4-[4-(1-azabicyclo[2.2.1]heptane-4-carbonyl)piperazin-1-yl]-5-fluoropiperidin-3-yl]-7-fluoro-9-heptan-4-yl-4-methyl-2,3,6,7,8,9-hexahydro-1H-1,5-diazonine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[4-[4-(1-azabicyclo[2.2.1]heptane-4-carbonyl)piperazin-1-yl]-5-fluoropiperidin-3-yl]-7-fluoro-9-heptan-4-yl-4-methyl-2,3,6,7,8,9-hexahydro-1H-1,5-diazonine-3-carboxamide?
The IUPAC name of 2-amino-N-[4-[4-(1-azabicyclo[2.2.1]heptane-4-carbonyl)piperazin-1-yl]-5-fluoropiperidin-3-yl]-7-fluoro-9-heptan-4-yl-4-methyl-2,3,6,7,8,9-hexahydro-1H-1,5-diazonine-3-carboxamide (CID 134321883) is 2-amino-N-[4-[4-(1-azabicyclo[2.2.1]heptane-4-carbonyl)piperazin-1-yl]-5-fluoropiperidin-3-yl]-7-fluoro-9-heptan-4-yl-4-methyl-2,3,6,7,8,9-hexahydro-1H-1,5-diazonine-3-carboxamide.
What is the SMILES notation for 2-amino-N-[4-[4-(1-azabicyclo[2.2.1]heptane-4-carbonyl)piperazin-1-yl]-5-fluoropiperidin-3-yl]-7-fluoro-9-heptan-4-yl-4-methyl-2,3,6,7,8,9-hexahydro-1H-1,5-diazonine-3-carboxamide?
The canonical SMILES for 2-amino-N-[4-[4-(1-azabicyclo[2.2.1]heptane-4-carbonyl)piperazin-1-yl]-5-fluoropiperidin-3-yl]-7-fluoro-9-heptan-4-yl-4-methyl-2,3,6,7,8,9-hexahydro-1H-1,5-diazonine-3-carboxamide is CCCC(CCC)C1CC(F)C/N=C(/C)C(C(=O)NC2CNCC(F)C2N2CCN(C(=O)C34CCN(CC3)C4)CC2)C(N)N1.
What is the InChIKey of 2-amino-N-[4-[4-(1-azabicyclo[2.2.1]heptane-4-carbonyl)piperazin-1-yl]-5-fluoropiperidin-3-yl]-7-fluoro-9-heptan-4-yl-4-methyl-2,3,6,7,8,9-hexahydro-1H-1,5-diazonine-3-carboxamide?
The InChIKey is GJFKQZFEMVHTRH-DBSPGSINSA-N. The full InChI is InChI=1S/C32H56F2N8O2/c1-4-6-22(7-5-2)25-16-23(33)17-37-21(3)27(29(35)38-25)30(43)39-26-19-36-18-24(34)28(26)41-12-14-42(15-13-41)31(44)32-8-10-40(20-32)11-9-32/h22-29,36,38H,4-20,35H2,1-3H3,(H,39,43)/b37-21-.
What are the key properties of 2-amino-N-[4-[4-(1-azabicyclo[2.2.1]heptane-4-carbonyl)piperazin-1-yl]-5-fluoropiperidin-3-yl]-7-fluoro-9-heptan-4-yl-4-methyl-2,3,6,7,8,9-hexahydro-1H-1,5-diazonine-3-carboxamide?
2-amino-N-[4-[4-(1-azabicyclo[2.2.1]heptane-4-carbonyl)piperazin-1-yl]-5-fluoropiperidin-3-yl]-7-fluoro-9-heptan-4-yl-4-methyl-2,3,6,7,8,9-hexahydro-1H-1,5-diazonine-3-carboxamide has a molecular weight of 622.85 g/mol, XLogP of 1.30, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[4-[4-(1-azabicyclo[2.2.1]heptane-4-carbonyl)piperazin-1-yl]-5-fluoropiperidin-3-yl]-7-fluoro-9-heptan-4-yl-4-methyl-2,3,6,7,8,9-hexahydro-1H-1,5-diazonine-3-carboxamide is sourced from PubChem (CID 134321883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).