(1R,6S,8R)-N-[(3-fluorophenyl)methyl]-3-[3-(6-oxo-1H-pyridazin-3-yl)propanoyl]-3-azabicyclo[4.2.0]octane-8-carboxamide

C22H25FN4O3 — CID 169410613

IUPAC(1R,6S,8R)-N-[(3-fluorophenyl)methyl]-3-[3-(6-oxo-1H-pyridazin-3-yl)propanoyl]-3-azabicyclo[4.2.0]octane-8-carboxamide
SMILESO=C(NCc1cccc(F)c1)[C@@H]1C[C@H]2CCN(C(=O)CCc3ccc(=O)[nH]n3)C[C@H]21
InChIInChI=1S/C22H25FN4O3/c23-16-3-1-2-14(10-16)12-24-22(30)18-11-15-8-9-27(13-19(15)18)21(29)7-5-17-4-6-20(28)26-25-17/h1-4,6,10,15,18-19H,5,7-9,11-13H2,(H,24,30)(H,26,28)/t15-,18-,19-/m1/s1
InChIKeyGHRITUXSKORXSE-ATZDWAIDSA-N
MW412.47 g/mol
LogP1.64
Rot. Bonds6

About (1R,6S,8R)-N-[(3-fluorophenyl)methyl]-3-[3-(6-oxo-1H-pyridazin-3-yl)propanoyl]-3-azabicyclo[4.2.0]octane-8-carboxamide

(1R,6S,8R)-N-[(3-fluorophenyl)methyl]-3-[3-(6-oxo-1H-pyridazin-3-yl)propanoyl]-3-azabicyclo[4.2.0]octane-8-carboxamide (PubChem CID 169410613) has the molecular formula C22H25FN4O3 and a molecular weight of 412.47 g/mol. Its IUPAC name is (1R,6S,8R)-N-[(3-fluorophenyl)methyl]-3-[3-(6-oxo-1H-pyridazin-3-yl)propanoyl]-3-azabicyclo[4.2.0]octane-8-carboxamide.

Molecular Properties

Compound Name(1R,6S,8R)-N-[(3-fluorophenyl)methyl]-3-[3-(6-oxo-1H-pyridazin-3-yl)propanoyl]-3-azabicyclo[4.2.0]octane-8-carboxamide
PubChem CID169410613
Molecular FormulaC22H25FN4O3
Molecular Weight412.47 g/mol
Exact Mass412.19
IUPAC Name(1R,6S,8R)-N-[(3-fluorophenyl)methyl]-3-[3-(6-oxo-1H-pyridazin-3-yl)propanoyl]-3-azabicyclo[4.2.0]octane-8-carboxamide
SMILESO=C(NCc1cccc(F)c1)[C@@H]1C[C@H]2CCN(C(=O)CCc3ccc(=O)[nH]n3)C[C@H]21
InChIInChI=1S/C22H25FN4O3/c23-16-3-1-2-14(10-16)12-24-22(30)18-11-15-8-9-27(13-19(15)18)21(29)7-5-17-4-6-20(28)26-25-17/h1-4,6,10,15,18-19H,5,7-9,11-13H2,(H,24,30)(H,26,28)/t15-,18-,19-/m1/s1
InChIKeyGHRITUXSKORXSE-ATZDWAIDSA-N
XLogP1.64
TPSA95.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R,6S,8R)-N-[(3-fluorophenyl)methyl]-3-[3-(6-oxo-1H-pyridazin-3-yl)propanoyl]-3-azabicyclo[4.2.0]octane-8-carboxamide?
The IUPAC name of (1R,6S,8R)-N-[(3-fluorophenyl)methyl]-3-[3-(6-oxo-1H-pyridazin-3-yl)propanoyl]-3-azabicyclo[4.2.0]octane-8-carboxamide (CID 169410613) is (1R,6S,8R)-N-[(3-fluorophenyl)methyl]-3-[3-(6-oxo-1H-pyridazin-3-yl)propanoyl]-3-azabicyclo[4.2.0]octane-8-carboxamide.
What is the SMILES notation for (1R,6S,8R)-N-[(3-fluorophenyl)methyl]-3-[3-(6-oxo-1H-pyridazin-3-yl)propanoyl]-3-azabicyclo[4.2.0]octane-8-carboxamide?
The canonical SMILES for (1R,6S,8R)-N-[(3-fluorophenyl)methyl]-3-[3-(6-oxo-1H-pyridazin-3-yl)propanoyl]-3-azabicyclo[4.2.0]octane-8-carboxamide is O=C(NCc1cccc(F)c1)[C@@H]1C[C@H]2CCN(C(=O)CCc3ccc(=O)[nH]n3)C[C@H]21.
What is the InChIKey of (1R,6S,8R)-N-[(3-fluorophenyl)methyl]-3-[3-(6-oxo-1H-pyridazin-3-yl)propanoyl]-3-azabicyclo[4.2.0]octane-8-carboxamide?
The InChIKey is GHRITUXSKORXSE-ATZDWAIDSA-N. The full InChI is InChI=1S/C22H25FN4O3/c23-16-3-1-2-14(10-16)12-24-22(30)18-11-15-8-9-27(13-19(15)18)21(29)7-5-17-4-6-20(28)26-25-17/h1-4,6,10,15,18-19H,5,7-9,11-13H2,(H,24,30)(H,26,28)/t15-,18-,19-/m1/s1.
What are the key properties of (1R,6S,8R)-N-[(3-fluorophenyl)methyl]-3-[3-(6-oxo-1H-pyridazin-3-yl)propanoyl]-3-azabicyclo[4.2.0]octane-8-carboxamide?
(1R,6S,8R)-N-[(3-fluorophenyl)methyl]-3-[3-(6-oxo-1H-pyridazin-3-yl)propanoyl]-3-azabicyclo[4.2.0]octane-8-carboxamide has a molecular weight of 412.47 g/mol, XLogP of 1.64, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6S,8R)-N-[(3-fluorophenyl)methyl]-3-[3-(6-oxo-1H-pyridazin-3-yl)propanoyl]-3-azabicyclo[4.2.0]octane-8-carboxamide is sourced from PubChem (CID 169410613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).