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

C25H29FN4O3 — CID 22011291

IUPAC2-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-5-methyl-6,7-dihydropyrrolo[3,4-c]azepine-4,8-dione
SMILESCN1CCC(=O)c2cn(CCCCN3CCC(c4noc5cc(F)ccc45)CC3)cc2C1=O
InChIInChI=1S/C25H29FN4O3/c1-28-11-8-22(31)20-15-30(16-21(20)25(28)32)10-3-2-9-29-12-6-17(7-13-29)24-19-5-4-18(26)14-23(19)33-27-24/h4-5,14-17H,2-3,6-13H2,1H3
InChIKeyQNKGFUUDWHJLMY-UHFFFAOYSA-N
MW452.53 g/mol
LogP4.09
Rot. Bonds6

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

2-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-5-methyl-6,7-dihydropyrrolo[3,4-c]azepine-4,8-dione (PubChem CID 22011291) has the molecular formula C25H29FN4O3 and a molecular weight of 452.53 g/mol. Its IUPAC name is 2-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-5-methyl-6,7-dihydropyrrolo[3,4-c]azepine-4,8-dione.

Molecular Properties

Compound Name2-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-5-methyl-6,7-dihydropyrrolo[3,4-c]azepine-4,8-dione
PubChem CID22011291
Molecular FormulaC25H29FN4O3
Molecular Weight452.53 g/mol
Exact Mass452.22
IUPAC Name2-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-5-methyl-6,7-dihydropyrrolo[3,4-c]azepine-4,8-dione
SMILESCN1CCC(=O)c2cn(CCCCN3CCC(c4noc5cc(F)ccc45)CC3)cc2C1=O
InChIInChI=1S/C25H29FN4O3/c1-28-11-8-22(31)20-15-30(16-21(20)25(28)32)10-3-2-9-29-12-6-17(7-13-29)24-19-5-4-18(26)14-23(19)33-27-24/h4-5,14-17H,2-3,6-13H2,1H3
InChIKeyQNKGFUUDWHJLMY-UHFFFAOYSA-N
XLogP4.09
TPSA71.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.53
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-5-methyl-6,7-dihydropyrrolo[3,4-c]azepine-4,8-dione?
The IUPAC name of 2-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-5-methyl-6,7-dihydropyrrolo[3,4-c]azepine-4,8-dione (CID 22011291) is 2-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-5-methyl-6,7-dihydropyrrolo[3,4-c]azepine-4,8-dione.
What is the SMILES notation for 2-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-5-methyl-6,7-dihydropyrrolo[3,4-c]azepine-4,8-dione?
The canonical SMILES for 2-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-5-methyl-6,7-dihydropyrrolo[3,4-c]azepine-4,8-dione is CN1CCC(=O)c2cn(CCCCN3CCC(c4noc5cc(F)ccc45)CC3)cc2C1=O.
What is the InChIKey of 2-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-5-methyl-6,7-dihydropyrrolo[3,4-c]azepine-4,8-dione?
The InChIKey is QNKGFUUDWHJLMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN4O3/c1-28-11-8-22(31)20-15-30(16-21(20)25(28)32)10-3-2-9-29-12-6-17(7-13-29)24-19-5-4-18(26)14-23(19)33-27-24/h4-5,14-17H,2-3,6-13H2,1H3.
What are the key properties of 2-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-5-methyl-6,7-dihydropyrrolo[3,4-c]azepine-4,8-dione?
2-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-5-methyl-6,7-dihydropyrrolo[3,4-c]azepine-4,8-dione has a molecular weight of 452.53 g/mol, XLogP of 4.09, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-5-methyl-6,7-dihydropyrrolo[3,4-c]azepine-4,8-dione is sourced from PubChem (CID 22011291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).