8-[[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]methyl]-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-5-one

C23H24FN5O3 — CID 154584554

IUPAC8-[[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]methyl]-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-5-one
SMILESO=C1Nc2cc(CN3CCN(c4ccc([N+](=O)[O-])cc4F)CC3)ccc2C2=NCCCC12
InChIInChI=1S/C23H24FN5O3/c24-19-13-16(29(31)32)4-6-21(19)28-10-8-27(9-11-28)14-15-3-5-17-20(12-15)26-23(30)18-2-1-7-25-22(17)18/h3-6,12-13,18H,1-2,7-11,14H2,(H,26,30)
InChIKeyVRMTYJNFFGKOOB-UHFFFAOYSA-N
MW437.48 g/mol
LogP3.21
Rot. Bonds4

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

8-[[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]methyl]-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-5-one (PubChem CID 154584554) has the molecular formula C23H24FN5O3 and a molecular weight of 437.48 g/mol. Its IUPAC name is 8-[[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]methyl]-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-5-one.

Molecular Properties

Compound Name8-[[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]methyl]-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-5-one
PubChem CID154584554
Molecular FormulaC23H24FN5O3
Molecular Weight437.48 g/mol
Exact Mass437.19
IUPAC Name8-[[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]methyl]-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-5-one
SMILESO=C1Nc2cc(CN3CCN(c4ccc([N+](=O)[O-])cc4F)CC3)ccc2C2=NCCCC12
InChIInChI=1S/C23H24FN5O3/c24-19-13-16(29(31)32)4-6-21(19)28-10-8-27(9-11-28)14-15-3-5-17-20(12-15)26-23(30)18-2-1-7-25-22(17)18/h3-6,12-13,18H,1-2,7-11,14H2,(H,26,30)
InChIKeyVRMTYJNFFGKOOB-UHFFFAOYSA-N
XLogP3.21
TPSA91.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.48
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 8-[[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]methyl]-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

US10464919, Example 27
CID 154584522
US10464919, Example 48
CID 154584543
US10464919, Example 49
CID 154584544
US10464919, Example 50
CID 154584545
US10464919, Example 55
CID 154584550
US10464919, Example 57
CID 154584552
US10464919, Example 58
CID 154584553
US10464919, Example 60
CID 154584555
US10464919, Example 62
CID 154584557
US10464919, Example 66
CID 154584561
US10464919, Example 67
CID 154584562
US10464919, Example 68
CID 154584563

Frequently Asked Questions

What is the IUPAC name of 8-[[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]methyl]-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-5-one?
The IUPAC name of 8-[[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]methyl]-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-5-one (CID 154584554) is 8-[[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]methyl]-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-5-one.
What is the SMILES notation for 8-[[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]methyl]-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-5-one?
The canonical SMILES for 8-[[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]methyl]-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-5-one is O=C1Nc2cc(CN3CCN(c4ccc([N+](=O)[O-])cc4F)CC3)ccc2C2=NCCCC12.
What is the InChIKey of 8-[[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]methyl]-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-5-one?
The InChIKey is VRMTYJNFFGKOOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN5O3/c24-19-13-16(29(31)32)4-6-21(19)28-10-8-27(9-11-28)14-15-3-5-17-20(12-15)26-23(30)18-2-1-7-25-22(17)18/h3-6,12-13,18H,1-2,7-11,14H2,(H,26,30).
What are the key properties of 8-[[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]methyl]-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-5-one?
8-[[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]methyl]-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-5-one has a molecular weight of 437.48 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]methyl]-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-5-one is sourced from PubChem (CID 154584554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).