(4aR,5S)-N-[(2-fluorophenyl)methyl]-3-[(4-fluorophenyl)methyl]-9-methoxy-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide

C28H29F2N3O2 — CID 100898021

About (4aR,5S)-N-[(2-fluorophenyl)methyl]-3-[(4-fluorophenyl)methyl]-9-methoxy-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide

(4aR,5S)-N-[(2-fluorophenyl)methyl]-3-[(4-fluorophenyl)methyl]-9-methoxy-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide (PubChem CID 100898021) has the molecular formula C28H29F2N3O2 and a molecular weight of 477.56 g/mol. Its IUPAC name is (4aR,5S)-N-[(2-fluorophenyl)methyl]-3-[(4-fluorophenyl)methyl]-9-methoxy-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide.

Molecular Properties

• Compound Name: (4aR,5S)-N-[(2-fluorophenyl)methyl]-3-[(4-fluorophenyl)methyl]-9-methoxy-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
• PubChem CID: 100898021
• Molecular Formula: C28H29F2N3O2
• Molecular Weight: 477.56 g/mol
• Exact Mass: 477.22
• IUPAC Name: (4aR,5S)-N-[(2-fluorophenyl)methyl]-3-[(4-fluorophenyl)methyl]-9-methoxy-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
• SMILES: COc1ccc2c(c1)N1CCN(Cc3ccc(F)cc3)C[C@H]1[C@@H](C(=O)NCc1ccccc1F)C2
• InChI: InChI=1S/C28H29F2N3O2/c1-35-23-11-8-20-14-24(28(34)31-16-21-4-2-3-5-25(21)30)27-18-32(12-13-33(27)26(20)15-23)17-19-6-9-22(29)10-7-19/h2-11,15,24,27H,12-14,16-18H2,1H3,(H,31,34)/t24-,27-/m0/s1
• InChIKey: QLIWHDWHGHXULO-IGKIAQTJSA-N
• XLogP: 4.15
• TPSA: 44.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.56
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (4aR,5S)-N-[(2-fluorophenyl)methyl]-3-[(4-fluorophenyl)methyl]-9-methoxy-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?

The IUPAC name of (4aR,5S)-N-[(2-fluorophenyl)methyl]-3-[(4-fluorophenyl)methyl]-9-methoxy-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide (CID 100898021) is (4aR,5S)-N-[(2-fluorophenyl)methyl]-3-[(4-fluorophenyl)methyl]-9-methoxy-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide.

What is the SMILES notation for (4aR,5S)-N-[(2-fluorophenyl)methyl]-3-[(4-fluorophenyl)methyl]-9-methoxy-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?

The canonical SMILES for (4aR,5S)-N-[(2-fluorophenyl)methyl]-3-[(4-fluorophenyl)methyl]-9-methoxy-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide is COc1ccc2c(c1)N1CCN(Cc3ccc(F)cc3)C[C@H]1[C@@H](C(=O)NCc1ccccc1F)C2.

What is the InChIKey of (4aR,5S)-N-[(2-fluorophenyl)methyl]-3-[(4-fluorophenyl)methyl]-9-methoxy-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?

The InChIKey is QLIWHDWHGHXULO-IGKIAQTJSA-N. The full InChI is InChI=1S/C28H29F2N3O2/c1-35-23-11-8-20-14-24(28(34)31-16-21-4-2-3-5-25(21)30)27-18-32(12-13-33(27)26(20)15-23)17-19-6-9-22(29)10-7-19/h2-11,15,24,27H,12-14,16-18H2,1H3,(H,31,34)/t24-,27-/m0/s1.

What are the key properties of (4aR,5S)-N-[(2-fluorophenyl)methyl]-3-[(4-fluorophenyl)methyl]-9-methoxy-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?

(4aR,5S)-N-[(2-fluorophenyl)methyl]-3-[(4-fluorophenyl)methyl]-9-methoxy-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide has a molecular weight of 477.56 g/mol, XLogP of 4.15, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4aR,5S)-N-[(2-fluorophenyl)methyl]-3-[(4-fluorophenyl)methyl]-9-methoxy-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide is sourced from PubChem (CID 100898021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).