9-amino-4-fluoro-N-[5-fluoro-4-[4-[2-methoxyethyl(methyl)carbamoyl]piperidin-1-yl]piperidin-3-yl]spiro[2,8-diazabicyclo[5.3.2]dodecane-12,1'-cycloheptane]-10-carboxamide

C32H57F2N7O3 — CID 155150842

IUPAC9-amino-4-fluoro-N-[5-fluoro-4-[4-[2-methoxyethyl(methyl)carbamoyl]piperidin-1-yl]piperidin-3-yl]spiro[2,8-diazabicyclo[5.3.2]dodecane-12,1'-cycloheptane]-10-carboxamide
SMILESCOCCN(C)C(=O)C1CCN(C2C(F)CNCC2NC(=O)C2C(N)NC3CCC(F)CNC2CC32CCCCCC2)CC1
InChIInChI=1S/C32H57F2N7O3/c1-40(15-16-44-2)31(43)21-9-13-41(14-10-21)28-23(34)19-36-20-25(28)38-30(42)27-24-17-32(11-5-3-4-6-12-32)26(39-29(27)35)8-7-22(33)18-37-24/h21-29,36-37,39H,3-20,35H2,1-2H3,(H,38,42)
InChIKeyLBAXINCAMYLQKI-UHFFFAOYSA-N
MW625.85 g/mol
LogP1.29
Rot. Bonds7

About 9-amino-4-fluoro-N-[5-fluoro-4-[4-[2-methoxyethyl(methyl)carbamoyl]piperidin-1-yl]piperidin-3-yl]spiro[2,8-diazabicyclo[5.3.2]dodecane-12,1'-cycloheptane]-10-carboxamide

9-amino-4-fluoro-N-[5-fluoro-4-[4-[2-methoxyethyl(methyl)carbamoyl]piperidin-1-yl]piperidin-3-yl]spiro[2,8-diazabicyclo[5.3.2]dodecane-12,1'-cycloheptane]-10-carboxamide (PubChem CID 155150842) has the molecular formula C32H57F2N7O3 and a molecular weight of 625.85 g/mol. Its IUPAC name is 9-amino-4-fluoro-N-[5-fluoro-4-[4-[2-methoxyethyl(methyl)carbamoyl]piperidin-1-yl]piperidin-3-yl]spiro[2,8-diazabicyclo[5.3.2]dodecane-12,1'-cycloheptane]-10-carboxamide.

Molecular Properties

Compound Name9-amino-4-fluoro-N-[5-fluoro-4-[4-[2-methoxyethyl(methyl)carbamoyl]piperidin-1-yl]piperidin-3-yl]spiro[2,8-diazabicyclo[5.3.2]dodecane-12,1'-cycloheptane]-10-carboxamide
PubChem CID155150842
Molecular FormulaC32H57F2N7O3
Molecular Weight625.85 g/mol
Exact Mass625.45
IUPAC Name9-amino-4-fluoro-N-[5-fluoro-4-[4-[2-methoxyethyl(methyl)carbamoyl]piperidin-1-yl]piperidin-3-yl]spiro[2,8-diazabicyclo[5.3.2]dodecane-12,1'-cycloheptane]-10-carboxamide
SMILESCOCCN(C)C(=O)C1CCN(C2C(F)CNCC2NC(=O)C2C(N)NC3CCC(F)CNC2CC32CCCCCC2)CC1
InChIInChI=1S/C32H57F2N7O3/c1-40(15-16-44-2)31(43)21-9-13-41(14-10-21)28-23(34)19-36-20-25(28)38-30(42)27-24-17-32(11-5-3-4-6-12-32)26(39-29(27)35)8-7-22(33)18-37-24/h21-29,36-37,39H,3-20,35H2,1-2H3,(H,38,42)
InChIKeyLBAXINCAMYLQKI-UHFFFAOYSA-N
XLogP1.29
TPSA123.99 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500625.85
LogP ≤ 51.29
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze 9-amino-4-fluoro-N-[5-fluoro-4-[4-[2-methoxyethyl(methyl)carbamoyl]piperidin-1-yl]piperidin-3-yl]spiro[2,8-diazabicyclo[5.3.2]dodecane-12,1'-cycloheptane]-10-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-amino-4-fluoro-N-[5-fluoro-4-[4-[2-methoxyethyl(methyl)carbamoyl]piperidin-1-yl]piperidin-3-yl]spiro[2,8-diazabicyclo[5.3.2]dodecane-12,1'-cycloheptane]-10-carboxamide?
The IUPAC name of 9-amino-4-fluoro-N-[5-fluoro-4-[4-[2-methoxyethyl(methyl)carbamoyl]piperidin-1-yl]piperidin-3-yl]spiro[2,8-diazabicyclo[5.3.2]dodecane-12,1'-cycloheptane]-10-carboxamide (CID 155150842) is 9-amino-4-fluoro-N-[5-fluoro-4-[4-[2-methoxyethyl(methyl)carbamoyl]piperidin-1-yl]piperidin-3-yl]spiro[2,8-diazabicyclo[5.3.2]dodecane-12,1'-cycloheptane]-10-carboxamide.
What is the SMILES notation for 9-amino-4-fluoro-N-[5-fluoro-4-[4-[2-methoxyethyl(methyl)carbamoyl]piperidin-1-yl]piperidin-3-yl]spiro[2,8-diazabicyclo[5.3.2]dodecane-12,1'-cycloheptane]-10-carboxamide?
The canonical SMILES for 9-amino-4-fluoro-N-[5-fluoro-4-[4-[2-methoxyethyl(methyl)carbamoyl]piperidin-1-yl]piperidin-3-yl]spiro[2,8-diazabicyclo[5.3.2]dodecane-12,1'-cycloheptane]-10-carboxamide is COCCN(C)C(=O)C1CCN(C2C(F)CNCC2NC(=O)C2C(N)NC3CCC(F)CNC2CC32CCCCCC2)CC1.
What is the InChIKey of 9-amino-4-fluoro-N-[5-fluoro-4-[4-[2-methoxyethyl(methyl)carbamoyl]piperidin-1-yl]piperidin-3-yl]spiro[2,8-diazabicyclo[5.3.2]dodecane-12,1'-cycloheptane]-10-carboxamide?
The InChIKey is LBAXINCAMYLQKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H57F2N7O3/c1-40(15-16-44-2)31(43)21-9-13-41(14-10-21)28-23(34)19-36-20-25(28)38-30(42)27-24-17-32(11-5-3-4-6-12-32)26(39-29(27)35)8-7-22(33)18-37-24/h21-29,36-37,39H,3-20,35H2,1-2H3,(H,38,42).
What are the key properties of 9-amino-4-fluoro-N-[5-fluoro-4-[4-[2-methoxyethyl(methyl)carbamoyl]piperidin-1-yl]piperidin-3-yl]spiro[2,8-diazabicyclo[5.3.2]dodecane-12,1'-cycloheptane]-10-carboxamide?
9-amino-4-fluoro-N-[5-fluoro-4-[4-[2-methoxyethyl(methyl)carbamoyl]piperidin-1-yl]piperidin-3-yl]spiro[2,8-diazabicyclo[5.3.2]dodecane-12,1'-cycloheptane]-10-carboxamide has a molecular weight of 625.85 g/mol, XLogP of 1.29, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-amino-4-fluoro-N-[5-fluoro-4-[4-[2-methoxyethyl(methyl)carbamoyl]piperidin-1-yl]piperidin-3-yl]spiro[2,8-diazabicyclo[5.3.2]dodecane-12,1'-cycloheptane]-10-carboxamide is sourced from PubChem (CID 155150842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).