9-(2-fluoro-3,4-dihydropyridin-5-yl)-1,3,4,7,8,12b-hexahydro-[1,4]diazepino[7,1-a][2,6]naphthyridine-2,5-dione

C17H17FN4O2 — CID 123772051

IUPAC9-(2-fluoro-3,4-dihydropyridin-5-yl)-1,3,4,7,8,12b-hexahydro-[1,4]diazepino[7,1-a][2,6]naphthyridine-2,5-dione
SMILESO=C1CC2c3ccnc(C4=CN=C(F)CC4)c3CCN2C(=O)CN1
InChIInChI=1S/C17H17FN4O2/c18-14-2-1-10(8-20-14)17-12-4-6-22-13(11(12)3-5-19-17)7-15(23)21-9-16(22)24/h3,5,8,13H,1-2,4,6-7,9H2,(H,21,23)
InChIKeyZGUFYERFLJPLEU-UHFFFAOYSA-N
MW328.35 g/mol
LogP1.53
Rot. Bonds1

About 9-(2-fluoro-3,4-dihydropyridin-5-yl)-1,3,4,7,8,12b-hexahydro-[1,4]diazepino[7,1-a][2,6]naphthyridine-2,5-dione

9-(2-fluoro-3,4-dihydropyridin-5-yl)-1,3,4,7,8,12b-hexahydro-[1,4]diazepino[7,1-a][2,6]naphthyridine-2,5-dione (PubChem CID 123772051) has the molecular formula C17H17FN4O2 and a molecular weight of 328.35 g/mol. Its IUPAC name is 9-(2-fluoro-3,4-dihydropyridin-5-yl)-1,3,4,7,8,12b-hexahydro-[1,4]diazepino[7,1-a][2,6]naphthyridine-2,5-dione.

Molecular Properties

Compound Name9-(2-fluoro-3,4-dihydropyridin-5-yl)-1,3,4,7,8,12b-hexahydro-[1,4]diazepino[7,1-a][2,6]naphthyridine-2,5-dione
PubChem CID123772051
Molecular FormulaC17H17FN4O2
Molecular Weight328.35 g/mol
Exact Mass328.13
IUPAC Name9-(2-fluoro-3,4-dihydropyridin-5-yl)-1,3,4,7,8,12b-hexahydro-[1,4]diazepino[7,1-a][2,6]naphthyridine-2,5-dione
SMILESO=C1CC2c3ccnc(C4=CN=C(F)CC4)c3CCN2C(=O)CN1
InChIInChI=1S/C17H17FN4O2/c18-14-2-1-10(8-20-14)17-12-4-6-22-13(11(12)3-5-19-17)7-15(23)21-9-16(22)24/h3,5,8,13H,1-2,4,6-7,9H2,(H,21,23)
InChIKeyZGUFYERFLJPLEU-UHFFFAOYSA-N
XLogP1.53
TPSA74.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.35
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 9-(2-fluoro-3,4-dihydropyridin-5-yl)-1,3,4,7,8,12b-hexahydro-[1,4]diazepino[7,1-a][2,6]naphthyridine-2,5-dione with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 9-(2-fluoro-3,4-dihydropyridin-5-yl)-1,3,4,7,8,12b-hexahydro-[1,4]diazepino[7,1-a][2,6]naphthyridine-2,5-dione?
The IUPAC name of 9-(2-fluoro-3,4-dihydropyridin-5-yl)-1,3,4,7,8,12b-hexahydro-[1,4]diazepino[7,1-a][2,6]naphthyridine-2,5-dione (CID 123772051) is 9-(2-fluoro-3,4-dihydropyridin-5-yl)-1,3,4,7,8,12b-hexahydro-[1,4]diazepino[7,1-a][2,6]naphthyridine-2,5-dione.
What is the SMILES notation for 9-(2-fluoro-3,4-dihydropyridin-5-yl)-1,3,4,7,8,12b-hexahydro-[1,4]diazepino[7,1-a][2,6]naphthyridine-2,5-dione?
The canonical SMILES for 9-(2-fluoro-3,4-dihydropyridin-5-yl)-1,3,4,7,8,12b-hexahydro-[1,4]diazepino[7,1-a][2,6]naphthyridine-2,5-dione is O=C1CC2c3ccnc(C4=CN=C(F)CC4)c3CCN2C(=O)CN1.
What is the InChIKey of 9-(2-fluoro-3,4-dihydropyridin-5-yl)-1,3,4,7,8,12b-hexahydro-[1,4]diazepino[7,1-a][2,6]naphthyridine-2,5-dione?
The InChIKey is ZGUFYERFLJPLEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN4O2/c18-14-2-1-10(8-20-14)17-12-4-6-22-13(11(12)3-5-19-17)7-15(23)21-9-16(22)24/h3,5,8,13H,1-2,4,6-7,9H2,(H,21,23).
What are the key properties of 9-(2-fluoro-3,4-dihydropyridin-5-yl)-1,3,4,7,8,12b-hexahydro-[1,4]diazepino[7,1-a][2,6]naphthyridine-2,5-dione?
9-(2-fluoro-3,4-dihydropyridin-5-yl)-1,3,4,7,8,12b-hexahydro-[1,4]diazepino[7,1-a][2,6]naphthyridine-2,5-dione has a molecular weight of 328.35 g/mol, XLogP of 1.53, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2-fluoro-3,4-dihydropyridin-5-yl)-1,3,4,7,8,12b-hexahydro-[1,4]diazepino[7,1-a][2,6]naphthyridine-2,5-dione is sourced from PubChem (CID 123772051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).