4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-N-[(2-fluorophenyl)methyl]naphthalene-1-carboxamide

C28H29FN2O2 — CID 58708067

IUPAC4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-N-[(2-fluorophenyl)methyl]naphthalene-1-carboxamide
SMILESO=C(NCc1ccccc1F)c1ccc(C(=O)N2CCC[C@@H]3CCCC[C@@H]32)c2ccccc12
InChIInChI=1S/C28H29FN2O2/c29-25-13-5-1-9-20(25)18-30-27(32)23-15-16-24(22-12-4-3-11-21(22)23)28(33)31-17-7-10-19-8-2-6-14-26(19)31/h1,3-5,9,11-13,15-16,19,26H,2,6-8,10,14,17-18H2,(H,30,32)/t19-,26-/m0/s1
InChIKeyLANLQEMKTKWPSM-SIBVEZHUSA-N
MW444.55 g/mol
LogP5.70
Rot. Bonds4

About 4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-N-[(2-fluorophenyl)methyl]naphthalene-1-carboxamide

4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-N-[(2-fluorophenyl)methyl]naphthalene-1-carboxamide (PubChem CID 58708067) has the molecular formula C28H29FN2O2 and a molecular weight of 444.55 g/mol. Its IUPAC name is 4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-N-[(2-fluorophenyl)methyl]naphthalene-1-carboxamide.

Molecular Properties

Compound Name4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-N-[(2-fluorophenyl)methyl]naphthalene-1-carboxamide
PubChem CID58708067
Molecular FormulaC28H29FN2O2
Molecular Weight444.55 g/mol
Exact Mass444.22
IUPAC Name4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-N-[(2-fluorophenyl)methyl]naphthalene-1-carboxamide
SMILESO=C(NCc1ccccc1F)c1ccc(C(=O)N2CCC[C@@H]3CCCC[C@@H]32)c2ccccc12
InChIInChI=1S/C28H29FN2O2/c29-25-13-5-1-9-20(25)18-30-27(32)23-15-16-24(22-12-4-3-11-21(22)23)28(33)31-17-7-10-19-8-2-6-14-26(19)31/h1,3-5,9,11-13,15-16,19,26H,2,6-8,10,14,17-18H2,(H,30,32)/t19-,26-/m0/s1
InChIKeyLANLQEMKTKWPSM-SIBVEZHUSA-N
XLogP5.70
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.55
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-N-[(2-fluorophenyl)methyl]naphthalene-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-N-[(2-fluorophenyl)methyl]naphthalene-1-carboxamide?
The IUPAC name of 4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-N-[(2-fluorophenyl)methyl]naphthalene-1-carboxamide (CID 58708067) is 4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-N-[(2-fluorophenyl)methyl]naphthalene-1-carboxamide.
What is the SMILES notation for 4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-N-[(2-fluorophenyl)methyl]naphthalene-1-carboxamide?
The canonical SMILES for 4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-N-[(2-fluorophenyl)methyl]naphthalene-1-carboxamide is O=C(NCc1ccccc1F)c1ccc(C(=O)N2CCC[C@@H]3CCCC[C@@H]32)c2ccccc12.
What is the InChIKey of 4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-N-[(2-fluorophenyl)methyl]naphthalene-1-carboxamide?
The InChIKey is LANLQEMKTKWPSM-SIBVEZHUSA-N. The full InChI is InChI=1S/C28H29FN2O2/c29-25-13-5-1-9-20(25)18-30-27(32)23-15-16-24(22-12-4-3-11-21(22)23)28(33)31-17-7-10-19-8-2-6-14-26(19)31/h1,3-5,9,11-13,15-16,19,26H,2,6-8,10,14,17-18H2,(H,30,32)/t19-,26-/m0/s1.
What are the key properties of 4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-N-[(2-fluorophenyl)methyl]naphthalene-1-carboxamide?
4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-N-[(2-fluorophenyl)methyl]naphthalene-1-carboxamide has a molecular weight of 444.55 g/mol, XLogP of 5.70, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-N-[(2-fluorophenyl)methyl]naphthalene-1-carboxamide is sourced from PubChem (CID 58708067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).