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

C21H32Cl2FN3O — CID 154885326

IUPAC(4aS,8aR)-6-[(4-fluorophenyl)methyl]-1-(piperidin-4-ylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one;dihydrochloride
SMILESCl.Cl.O=C1CC[C@H]2CN(Cc3ccc(F)cc3)CC[C@H]2N1CC1CCNCC1
InChIInChI=1S/C21H30FN3O.2ClH/c22-19-4-1-16(2-5-19)13-24-12-9-20-18(15-24)3-6-21(26)25(20)14-17-7-10-23-11-8-17;;/h1-2,4-5,17-18,20,23H,3,6-15H2;2*1H/t18-,20+;;/m0../s1
InChIKeyTXWWELCBHQOAOW-DJFAPTBBSA-N
MW432.41 g/mol
LogP3.48
Rot. Bonds4

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

(4aS,8aR)-6-[(4-fluorophenyl)methyl]-1-(piperidin-4-ylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one;dihydrochloride (PubChem CID 154885326) has the molecular formula C21H32Cl2FN3O and a molecular weight of 432.41 g/mol. Its IUPAC name is (4aS,8aR)-6-[(4-fluorophenyl)methyl]-1-(piperidin-4-ylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one;dihydrochloride.

Molecular Properties

Compound Name(4aS,8aR)-6-[(4-fluorophenyl)methyl]-1-(piperidin-4-ylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one;dihydrochloride
PubChem CID154885326
Molecular FormulaC21H32Cl2FN3O
Molecular Weight432.41 g/mol
Exact Mass431.19
IUPAC Name(4aS,8aR)-6-[(4-fluorophenyl)methyl]-1-(piperidin-4-ylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one;dihydrochloride
SMILESCl.Cl.O=C1CC[C@H]2CN(Cc3ccc(F)cc3)CC[C@H]2N1CC1CCNCC1
InChIInChI=1S/C21H30FN3O.2ClH/c22-19-4-1-16(2-5-19)13-24-12-9-20-18(15-24)3-6-21(26)25(20)14-17-7-10-23-11-8-17;;/h1-2,4-5,17-18,20,23H,3,6-15H2;2*1H/t18-,20+;;/m0../s1
InChIKeyTXWWELCBHQOAOW-DJFAPTBBSA-N
XLogP3.48
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.41
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-6-[(4-fluorophenyl)methyl]-1-(piperidin-4-ylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one;dihydrochloride?
The IUPAC name of (4aS,8aR)-6-[(4-fluorophenyl)methyl]-1-(piperidin-4-ylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one;dihydrochloride (CID 154885326) is (4aS,8aR)-6-[(4-fluorophenyl)methyl]-1-(piperidin-4-ylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one;dihydrochloride.
What is the SMILES notation for (4aS,8aR)-6-[(4-fluorophenyl)methyl]-1-(piperidin-4-ylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one;dihydrochloride?
The canonical SMILES for (4aS,8aR)-6-[(4-fluorophenyl)methyl]-1-(piperidin-4-ylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one;dihydrochloride is Cl.Cl.O=C1CC[C@H]2CN(Cc3ccc(F)cc3)CC[C@H]2N1CC1CCNCC1.
What is the InChIKey of (4aS,8aR)-6-[(4-fluorophenyl)methyl]-1-(piperidin-4-ylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one;dihydrochloride?
The InChIKey is TXWWELCBHQOAOW-DJFAPTBBSA-N. The full InChI is InChI=1S/C21H30FN3O.2ClH/c22-19-4-1-16(2-5-19)13-24-12-9-20-18(15-24)3-6-21(26)25(20)14-17-7-10-23-11-8-17;;/h1-2,4-5,17-18,20,23H,3,6-15H2;2*1H/t18-,20+;;/m0../s1.
What are the key properties of (4aS,8aR)-6-[(4-fluorophenyl)methyl]-1-(piperidin-4-ylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one;dihydrochloride?
(4aS,8aR)-6-[(4-fluorophenyl)methyl]-1-(piperidin-4-ylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one;dihydrochloride has a molecular weight of 432.41 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-6-[(4-fluorophenyl)methyl]-1-(piperidin-4-ylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one;dihydrochloride is sourced from PubChem (CID 154885326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).