10-[(4-fluorophenyl)methyl]-8-hydroxy-2-methyl-4,5,11,12-tetrahydro-3H-[1,4]diazepino[2,1-a][2,6]naphthyridine-1,7,9-trione

C20H20FN3O4 — CID 59442495

IUPAC10-[(4-fluorophenyl)methyl]-8-hydroxy-2-methyl-4,5,11,12-tetrahydro-3H-[1,4]diazepino[2,1-a][2,6]naphthyridine-1,7,9-trione
SMILESCN1CCCn2c(c3c(c(O)c2=O)C(=O)N(Cc2ccc(F)cc2)CC3)C1=O
InChIInChI=1S/C20H20FN3O4/c1-22-8-2-9-24-16(19(22)27)14-7-10-23(11-12-3-5-13(21)6-4-12)18(26)15(14)17(25)20(24)28/h3-6,25H,2,7-11H2,1H3
InChIKeyYLLOKKZHLVPLOX-UHFFFAOYSA-N
MW385.40 g/mol
LogP1.37
Rot. Bonds2

About 10-[(4-fluorophenyl)methyl]-8-hydroxy-2-methyl-4,5,11,12-tetrahydro-3H-[1,4]diazepino[2,1-a][2,6]naphthyridine-1,7,9-trione

10-[(4-fluorophenyl)methyl]-8-hydroxy-2-methyl-4,5,11,12-tetrahydro-3H-[1,4]diazepino[2,1-a][2,6]naphthyridine-1,7,9-trione (PubChem CID 59442495) has the molecular formula C20H20FN3O4 and a molecular weight of 385.40 g/mol. Its IUPAC name is 10-[(4-fluorophenyl)methyl]-8-hydroxy-2-methyl-4,5,11,12-tetrahydro-3H-[1,4]diazepino[2,1-a][2,6]naphthyridine-1,7,9-trione.

Molecular Properties

Compound Name10-[(4-fluorophenyl)methyl]-8-hydroxy-2-methyl-4,5,11,12-tetrahydro-3H-[1,4]diazepino[2,1-a][2,6]naphthyridine-1,7,9-trione
PubChem CID59442495
Molecular FormulaC20H20FN3O4
Molecular Weight385.40 g/mol
Exact Mass385.14
IUPAC Name10-[(4-fluorophenyl)methyl]-8-hydroxy-2-methyl-4,5,11,12-tetrahydro-3H-[1,4]diazepino[2,1-a][2,6]naphthyridine-1,7,9-trione
SMILESCN1CCCn2c(c3c(c(O)c2=O)C(=O)N(Cc2ccc(F)cc2)CC3)C1=O
InChIInChI=1S/C20H20FN3O4/c1-22-8-2-9-24-16(19(22)27)14-7-10-23(11-12-3-5-13(21)6-4-12)18(26)15(14)17(25)20(24)28/h3-6,25H,2,7-11H2,1H3
InChIKeyYLLOKKZHLVPLOX-UHFFFAOYSA-N
XLogP1.37
TPSA82.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.40
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 10-[(4-fluorophenyl)methyl]-8-hydroxy-2-methyl-4,5,11,12-tetrahydro-3H-[1,4]diazepino[2,1-a][2,6]naphthyridine-1,7,9-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-[(4-fluorophenyl)methyl]-8-hydroxy-2-methyl-4,5,11,12-tetrahydro-3H-[1,4]diazepino[2,1-a][2,6]naphthyridine-1,7,9-trione?
The IUPAC name of 10-[(4-fluorophenyl)methyl]-8-hydroxy-2-methyl-4,5,11,12-tetrahydro-3H-[1,4]diazepino[2,1-a][2,6]naphthyridine-1,7,9-trione (CID 59442495) is 10-[(4-fluorophenyl)methyl]-8-hydroxy-2-methyl-4,5,11,12-tetrahydro-3H-[1,4]diazepino[2,1-a][2,6]naphthyridine-1,7,9-trione.
What is the SMILES notation for 10-[(4-fluorophenyl)methyl]-8-hydroxy-2-methyl-4,5,11,12-tetrahydro-3H-[1,4]diazepino[2,1-a][2,6]naphthyridine-1,7,9-trione?
The canonical SMILES for 10-[(4-fluorophenyl)methyl]-8-hydroxy-2-methyl-4,5,11,12-tetrahydro-3H-[1,4]diazepino[2,1-a][2,6]naphthyridine-1,7,9-trione is CN1CCCn2c(c3c(c(O)c2=O)C(=O)N(Cc2ccc(F)cc2)CC3)C1=O.
What is the InChIKey of 10-[(4-fluorophenyl)methyl]-8-hydroxy-2-methyl-4,5,11,12-tetrahydro-3H-[1,4]diazepino[2,1-a][2,6]naphthyridine-1,7,9-trione?
The InChIKey is YLLOKKZHLVPLOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O4/c1-22-8-2-9-24-16(19(22)27)14-7-10-23(11-12-3-5-13(21)6-4-12)18(26)15(14)17(25)20(24)28/h3-6,25H,2,7-11H2,1H3.
What are the key properties of 10-[(4-fluorophenyl)methyl]-8-hydroxy-2-methyl-4,5,11,12-tetrahydro-3H-[1,4]diazepino[2,1-a][2,6]naphthyridine-1,7,9-trione?
10-[(4-fluorophenyl)methyl]-8-hydroxy-2-methyl-4,5,11,12-tetrahydro-3H-[1,4]diazepino[2,1-a][2,6]naphthyridine-1,7,9-trione has a molecular weight of 385.40 g/mol, XLogP of 1.37, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[(4-fluorophenyl)methyl]-8-hydroxy-2-methyl-4,5,11,12-tetrahydro-3H-[1,4]diazepino[2,1-a][2,6]naphthyridine-1,7,9-trione is sourced from PubChem (CID 59442495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).