1-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-6,7-dihydro-5H-pyrrolo[3,2-c]azepine-4,8-dione

C24H27FN4O3 — CID 22011262

IUPAC1-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-6,7-dihydro-5H-pyrrolo[3,2-c]azepine-4,8-dione
SMILESO=C1NCCC(=O)c2c1ccn2CCCCN1CCC(c2noc3cc(F)ccc23)CC1
InChIInChI=1S/C24H27FN4O3/c25-17-3-4-18-21(15-17)32-27-22(18)16-6-12-28(13-7-16)10-1-2-11-29-14-8-19-23(29)20(30)5-9-26-24(19)31/h3-4,8,14-16H,1-2,5-7,9-13H2,(H,26,31)
InChIKeyGXMHNGAWNULUKG-UHFFFAOYSA-N
MW438.50 g/mol
LogP3.74
Rot. Bonds6

About 1-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-6,7-dihydro-5H-pyrrolo[3,2-c]azepine-4,8-dione

1-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-6,7-dihydro-5H-pyrrolo[3,2-c]azepine-4,8-dione (PubChem CID 22011262) has the molecular formula C24H27FN4O3 and a molecular weight of 438.50 g/mol. Its IUPAC name is 1-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-6,7-dihydro-5H-pyrrolo[3,2-c]azepine-4,8-dione.

Molecular Properties

Compound Name1-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-6,7-dihydro-5H-pyrrolo[3,2-c]azepine-4,8-dione
PubChem CID22011262
Molecular FormulaC24H27FN4O3
Molecular Weight438.50 g/mol
Exact Mass438.21
IUPAC Name1-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-6,7-dihydro-5H-pyrrolo[3,2-c]azepine-4,8-dione
SMILESO=C1NCCC(=O)c2c1ccn2CCCCN1CCC(c2noc3cc(F)ccc23)CC1
InChIInChI=1S/C24H27FN4O3/c25-17-3-4-18-21(15-17)32-27-22(18)16-6-12-28(13-7-16)10-1-2-11-29-14-8-19-23(29)20(30)5-9-26-24(19)31/h3-4,8,14-16H,1-2,5-7,9-13H2,(H,26,31)
InChIKeyGXMHNGAWNULUKG-UHFFFAOYSA-N
XLogP3.74
TPSA80.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.50
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-6,7-dihydro-5H-pyrrolo[3,2-c]azepine-4,8-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 1-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-6,7-dihydro-5H-pyrrolo[3,2-c]azepine-4,8-dione?
The IUPAC name of 1-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-6,7-dihydro-5H-pyrrolo[3,2-c]azepine-4,8-dione (CID 22011262) is 1-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-6,7-dihydro-5H-pyrrolo[3,2-c]azepine-4,8-dione.
What is the SMILES notation for 1-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-6,7-dihydro-5H-pyrrolo[3,2-c]azepine-4,8-dione?
The canonical SMILES for 1-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-6,7-dihydro-5H-pyrrolo[3,2-c]azepine-4,8-dione is O=C1NCCC(=O)c2c1ccn2CCCCN1CCC(c2noc3cc(F)ccc23)CC1.
What is the InChIKey of 1-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-6,7-dihydro-5H-pyrrolo[3,2-c]azepine-4,8-dione?
The InChIKey is GXMHNGAWNULUKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN4O3/c25-17-3-4-18-21(15-17)32-27-22(18)16-6-12-28(13-7-16)10-1-2-11-29-14-8-19-23(29)20(30)5-9-26-24(19)31/h3-4,8,14-16H,1-2,5-7,9-13H2,(H,26,31).
What are the key properties of 1-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-6,7-dihydro-5H-pyrrolo[3,2-c]azepine-4,8-dione?
1-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-6,7-dihydro-5H-pyrrolo[3,2-c]azepine-4,8-dione has a molecular weight of 438.50 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-6,7-dihydro-5H-pyrrolo[3,2-c]azepine-4,8-dione is sourced from PubChem (CID 22011262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).