N-[3-fluoro-4-[4-[(5-oxo-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-8-yl)methyl]piperazin-1-yl]phenyl]propanamide

C26H30FN5O2 — CID 154584563

About N-[3-fluoro-4-[4-[(5-oxo-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-8-yl)methyl]piperazin-1-yl]phenyl]propanamide

N-[3-fluoro-4-[4-[(5-oxo-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-8-yl)methyl]piperazin-1-yl]phenyl]propanamide (PubChem CID 154584563) has the molecular formula C26H30FN5O2 and a molecular weight of 463.56 g/mol. Its IUPAC name is N-[3-fluoro-4-[4-[(5-oxo-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-8-yl)methyl]piperazin-1-yl]phenyl]propanamide.

Molecular Properties

• Compound Name: N-[3-fluoro-4-[4-[(5-oxo-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-8-yl)methyl]piperazin-1-yl]phenyl]propanamide
• PubChem CID: 154584563
• Molecular Formula: C26H30FN5O2
• Molecular Weight: 463.56 g/mol
• Exact Mass: 463.24
• IUPAC Name: N-[3-fluoro-4-[4-[(5-oxo-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-8-yl)methyl]piperazin-1-yl]phenyl]propanamide
• SMILES: CCC(=O)Nc1ccc(N2CCN(Cc3ccc4c(c3)NC(=O)C3CCCN=C43)CC2)c(F)c1
• InChI: InChI=1S/C26H30FN5O2/c1-2-24(33)29-18-6-8-23(21(27)15-18)32-12-10-31(11-13-32)16-17-5-7-19-22(14-17)30-26(34)20-4-3-9-28-25(19)20/h5-8,14-15,20H,2-4,9-13,16H2,1H3,(H,29,33)(H,30,34)
• InChIKey: LUSSFTKBJJDFFL-UHFFFAOYSA-N
• XLogP: 3.65
• TPSA: 77.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.56
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-4-[4-[(5-oxo-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-8-yl)methyl]piperazin-1-yl]phenyl]propanamide?

The IUPAC name of N-[3-fluoro-4-[4-[(5-oxo-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-8-yl)methyl]piperazin-1-yl]phenyl]propanamide (CID 154584563) is N-[3-fluoro-4-[4-[(5-oxo-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-8-yl)methyl]piperazin-1-yl]phenyl]propanamide.

What is the SMILES notation for N-[3-fluoro-4-[4-[(5-oxo-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-8-yl)methyl]piperazin-1-yl]phenyl]propanamide?

The canonical SMILES for N-[3-fluoro-4-[4-[(5-oxo-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-8-yl)methyl]piperazin-1-yl]phenyl]propanamide is CCC(=O)Nc1ccc(N2CCN(Cc3ccc4c(c3)NC(=O)C3CCCN=C43)CC2)c(F)c1.

What is the InChIKey of N-[3-fluoro-4-[4-[(5-oxo-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-8-yl)methyl]piperazin-1-yl]phenyl]propanamide?

The InChIKey is LUSSFTKBJJDFFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN5O2/c1-2-24(33)29-18-6-8-23(21(27)15-18)32-12-10-31(11-13-32)16-17-5-7-19-22(14-17)30-26(34)20-4-3-9-28-25(19)20/h5-8,14-15,20H,2-4,9-13,16H2,1H3,(H,29,33)(H,30,34).

What are the key properties of N-[3-fluoro-4-[4-[(5-oxo-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-8-yl)methyl]piperazin-1-yl]phenyl]propanamide?

N-[3-fluoro-4-[4-[(5-oxo-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-8-yl)methyl]piperazin-1-yl]phenyl]propanamide has a molecular weight of 463.56 g/mol, XLogP of 3.65, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-fluoro-4-[4-[(5-oxo-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-8-yl)methyl]piperazin-1-yl]phenyl]propanamide is sourced from PubChem (CID 154584563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).