(4aR,8aS)-1-[(4-fluorophenyl)methyl]-6-[(4-phenylmethoxyphenyl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one

C29H31FN2O2 — CID 26347718

IUPAC(4aR,8aS)-1-[(4-fluorophenyl)methyl]-6-[(4-phenylmethoxyphenyl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESO=C1CC[C@@H]2CN(Cc3ccc(OCc4ccccc4)cc3)CC[C@@H]2N1Cc1ccc(F)cc1
InChIInChI=1S/C29H31FN2O2/c30-26-11-6-23(7-12-26)19-32-28-16-17-31(20-25(28)10-15-29(32)33)18-22-8-13-27(14-9-22)34-21-24-4-2-1-3-5-24/h1-9,11-14,25,28H,10,15-21H2/t25-,28+/m1/s1
InChIKeyHXXSDJVOPWVQIG-NAKRPHOHSA-N
MW458.58 g/mol
LogP5.42
Rot. Bonds7

About (4aR,8aS)-1-[(4-fluorophenyl)methyl]-6-[(4-phenylmethoxyphenyl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one

(4aR,8aS)-1-[(4-fluorophenyl)methyl]-6-[(4-phenylmethoxyphenyl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (PubChem CID 26347718) has the molecular formula C29H31FN2O2 and a molecular weight of 458.58 g/mol. Its IUPAC name is (4aR,8aS)-1-[(4-fluorophenyl)methyl]-6-[(4-phenylmethoxyphenyl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.

Molecular Properties

Compound Name(4aR,8aS)-1-[(4-fluorophenyl)methyl]-6-[(4-phenylmethoxyphenyl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
PubChem CID26347718
Molecular FormulaC29H31FN2O2
Molecular Weight458.58 g/mol
Exact Mass458.24
IUPAC Name(4aR,8aS)-1-[(4-fluorophenyl)methyl]-6-[(4-phenylmethoxyphenyl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESO=C1CC[C@@H]2CN(Cc3ccc(OCc4ccccc4)cc3)CC[C@@H]2N1Cc1ccc(F)cc1
InChIInChI=1S/C29H31FN2O2/c30-26-11-6-23(7-12-26)19-32-28-16-17-31(20-25(28)10-15-29(32)33)18-22-8-13-27(14-9-22)34-21-24-4-2-1-3-5-24/h1-9,11-14,25,28H,10,15-21H2/t25-,28+/m1/s1
InChIKeyHXXSDJVOPWVQIG-NAKRPHOHSA-N
XLogP5.42
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.58
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (4aR,8aS)-1-[(4-fluorophenyl)methyl]-6-[(4-phenylmethoxyphenyl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-1-[(4-fluorophenyl)methyl]-6-[(4-phenylmethoxyphenyl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The IUPAC name of (4aR,8aS)-1-[(4-fluorophenyl)methyl]-6-[(4-phenylmethoxyphenyl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (CID 26347718) is (4aR,8aS)-1-[(4-fluorophenyl)methyl]-6-[(4-phenylmethoxyphenyl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.
What is the SMILES notation for (4aR,8aS)-1-[(4-fluorophenyl)methyl]-6-[(4-phenylmethoxyphenyl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The canonical SMILES for (4aR,8aS)-1-[(4-fluorophenyl)methyl]-6-[(4-phenylmethoxyphenyl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is O=C1CC[C@@H]2CN(Cc3ccc(OCc4ccccc4)cc3)CC[C@@H]2N1Cc1ccc(F)cc1.
What is the InChIKey of (4aR,8aS)-1-[(4-fluorophenyl)methyl]-6-[(4-phenylmethoxyphenyl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The InChIKey is HXXSDJVOPWVQIG-NAKRPHOHSA-N. The full InChI is InChI=1S/C29H31FN2O2/c30-26-11-6-23(7-12-26)19-32-28-16-17-31(20-25(28)10-15-29(32)33)18-22-8-13-27(14-9-22)34-21-24-4-2-1-3-5-24/h1-9,11-14,25,28H,10,15-21H2/t25-,28+/m1/s1.
What are the key properties of (4aR,8aS)-1-[(4-fluorophenyl)methyl]-6-[(4-phenylmethoxyphenyl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
(4aR,8aS)-1-[(4-fluorophenyl)methyl]-6-[(4-phenylmethoxyphenyl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one has a molecular weight of 458.58 g/mol, XLogP of 5.42, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-1-[(4-fluorophenyl)methyl]-6-[(4-phenylmethoxyphenyl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is sourced from PubChem (CID 26347718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).