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

C26H30FN5O2 — CID 154584562

IUPACN-ethyl-3-fluoro-4-[4-[(5-oxo-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-8-yl)methyl]piperazin-1-yl]benzamide
SMILESCCNC(=O)c1ccc(N2CCN(Cc3ccc4c(c3)NC(=O)C3CCCN=C43)CC2)c(F)c1
InChIInChI=1S/C26H30FN5O2/c1-2-28-25(33)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)20-4-3-9-29-24(19)20/h5-8,14-15,20H,2-4,9-13,16H2,1H3,(H,28,33)(H,30,34)
InChIKeyGJEWGHWDBAKUGE-UHFFFAOYSA-N
MW463.56 g/mol
LogP3.05
Rot. Bonds5

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

N-ethyl-3-fluoro-4-[4-[(5-oxo-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-8-yl)methyl]piperazin-1-yl]benzamide (PubChem CID 154584562) has the molecular formula C26H30FN5O2 and a molecular weight of 463.56 g/mol. Its IUPAC name is N-ethyl-3-fluoro-4-[4-[(5-oxo-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-8-yl)methyl]piperazin-1-yl]benzamide.

Molecular Properties

Compound NameN-ethyl-3-fluoro-4-[4-[(5-oxo-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-8-yl)methyl]piperazin-1-yl]benzamide
PubChem CID154584562
Molecular FormulaC26H30FN5O2
Molecular Weight463.56 g/mol
Exact Mass463.24
IUPAC NameN-ethyl-3-fluoro-4-[4-[(5-oxo-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-8-yl)methyl]piperazin-1-yl]benzamide
SMILESCCNC(=O)c1ccc(N2CCN(Cc3ccc4c(c3)NC(=O)C3CCCN=C43)CC2)c(F)c1
InChIInChI=1S/C26H30FN5O2/c1-2-28-25(33)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)20-4-3-9-29-24(19)20/h5-8,14-15,20H,2-4,9-13,16H2,1H3,(H,28,33)(H,30,34)
InChIKeyGJEWGHWDBAKUGE-UHFFFAOYSA-N
XLogP3.05
TPSA77.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.56
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-fluoro-4-[4-[(5-oxo-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-8-yl)methyl]piperazin-1-yl]benzamide?
The IUPAC name of N-ethyl-3-fluoro-4-[4-[(5-oxo-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-8-yl)methyl]piperazin-1-yl]benzamide (CID 154584562) is N-ethyl-3-fluoro-4-[4-[(5-oxo-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-8-yl)methyl]piperazin-1-yl]benzamide.
What is the SMILES notation for N-ethyl-3-fluoro-4-[4-[(5-oxo-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-8-yl)methyl]piperazin-1-yl]benzamide?
The canonical SMILES for N-ethyl-3-fluoro-4-[4-[(5-oxo-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-8-yl)methyl]piperazin-1-yl]benzamide is CCNC(=O)c1ccc(N2CCN(Cc3ccc4c(c3)NC(=O)C3CCCN=C43)CC2)c(F)c1.
What is the InChIKey of N-ethyl-3-fluoro-4-[4-[(5-oxo-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-8-yl)methyl]piperazin-1-yl]benzamide?
The InChIKey is GJEWGHWDBAKUGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN5O2/c1-2-28-25(33)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)20-4-3-9-29-24(19)20/h5-8,14-15,20H,2-4,9-13,16H2,1H3,(H,28,33)(H,30,34).
What are the key properties of N-ethyl-3-fluoro-4-[4-[(5-oxo-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-8-yl)methyl]piperazin-1-yl]benzamide?
N-ethyl-3-fluoro-4-[4-[(5-oxo-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-8-yl)methyl]piperazin-1-yl]benzamide has a molecular weight of 463.56 g/mol, XLogP of 3.05, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-fluoro-4-[4-[(5-oxo-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-8-yl)methyl]piperazin-1-yl]benzamide is sourced from PubChem (CID 154584562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).