N-[[(3aS,6aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]methyl]-6-chloropyridine-3-carboxamide

C24H23ClFN3O — CID 155087743

IUPACN-[[(3aS,6aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]methyl]-6-chloropyridine-3-carboxamide
SMILESO=C(NCC1C[C@@H]2CC(c3ccnc4ccc(F)cc34)C[C@@H]2C1)c1ccc(Cl)nc1
InChIInChI=1S/C24H23ClFN3O/c25-23-4-1-15(13-28-23)24(30)29-12-14-7-16-9-18(10-17(16)8-14)20-5-6-27-22-3-2-19(26)11-21(20)22/h1-6,11,13-14,16-18H,7-10,12H2,(H,29,30)/t14?,16-,17+,18?
InChIKeyRHOOWXGZXZTNCA-JGAFYBCUSA-N
MW423.92 g/mol
LogP5.37
Rot. Bonds4

About N-[[(3aS,6aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]methyl]-6-chloropyridine-3-carboxamide

N-[[(3aS,6aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]methyl]-6-chloropyridine-3-carboxamide (PubChem CID 155087743) has the molecular formula C24H23ClFN3O and a molecular weight of 423.92 g/mol. Its IUPAC name is N-[[(3aS,6aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]methyl]-6-chloropyridine-3-carboxamide.

Molecular Properties

Compound NameN-[[(3aS,6aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]methyl]-6-chloropyridine-3-carboxamide
PubChem CID155087743
Molecular FormulaC24H23ClFN3O
Molecular Weight423.92 g/mol
Exact Mass423.15
IUPAC NameN-[[(3aS,6aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]methyl]-6-chloropyridine-3-carboxamide
SMILESO=C(NCC1C[C@@H]2CC(c3ccnc4ccc(F)cc34)C[C@@H]2C1)c1ccc(Cl)nc1
InChIInChI=1S/C24H23ClFN3O/c25-23-4-1-15(13-28-23)24(30)29-12-14-7-16-9-18(10-17(16)8-14)20-5-6-27-22-3-2-19(26)11-21(20)22/h1-6,11,13-14,16-18H,7-10,12H2,(H,29,30)/t14?,16-,17+,18?
InChIKeyRHOOWXGZXZTNCA-JGAFYBCUSA-N
XLogP5.37
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.92
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze N-[[(3aS,6aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]methyl]-6-chloropyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(3aS,6aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]methyl]-6-chloropyridine-3-carboxamide?
The IUPAC name of N-[[(3aS,6aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]methyl]-6-chloropyridine-3-carboxamide (CID 155087743) is N-[[(3aS,6aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]methyl]-6-chloropyridine-3-carboxamide.
What is the SMILES notation for N-[[(3aS,6aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]methyl]-6-chloropyridine-3-carboxamide?
The canonical SMILES for N-[[(3aS,6aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]methyl]-6-chloropyridine-3-carboxamide is O=C(NCC1C[C@@H]2CC(c3ccnc4ccc(F)cc34)C[C@@H]2C1)c1ccc(Cl)nc1.
What is the InChIKey of N-[[(3aS,6aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]methyl]-6-chloropyridine-3-carboxamide?
The InChIKey is RHOOWXGZXZTNCA-JGAFYBCUSA-N. The full InChI is InChI=1S/C24H23ClFN3O/c25-23-4-1-15(13-28-23)24(30)29-12-14-7-16-9-18(10-17(16)8-14)20-5-6-27-22-3-2-19(26)11-21(20)22/h1-6,11,13-14,16-18H,7-10,12H2,(H,29,30)/t14?,16-,17+,18?.
What are the key properties of N-[[(3aS,6aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]methyl]-6-chloropyridine-3-carboxamide?
N-[[(3aS,6aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]methyl]-6-chloropyridine-3-carboxamide has a molecular weight of 423.92 g/mol, XLogP of 5.37, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3aS,6aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]methyl]-6-chloropyridine-3-carboxamide is sourced from PubChem (CID 155087743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).