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

C23H29FN4O2 — CID 22444554

IUPAC5-butyl-7-[4-(4-fluorophenyl)piperazin-1-yl]-1-methyl-6,7-dihydropyrrolo[3,2-c]azepine-4,8-dione
SMILESCCCCN1CC(N2CCN(c3ccc(F)cc3)CC2)C(=O)c2c(ccn2C)C1=O
InChIInChI=1S/C23H29FN4O2/c1-3-4-10-28-16-20(22(29)21-19(23(28)30)9-11-25(21)2)27-14-12-26(13-15-27)18-7-5-17(24)6-8-18/h5-9,11,20H,3-4,10,12-16H2,1-2H3
InChIKeyYYTQSFALCNWHPJ-UHFFFAOYSA-N
MW412.51 g/mol
LogP2.79
Rot. Bonds5

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

5-butyl-7-[4-(4-fluorophenyl)piperazin-1-yl]-1-methyl-6,7-dihydropyrrolo[3,2-c]azepine-4,8-dione (PubChem CID 22444554) has the molecular formula C23H29FN4O2 and a molecular weight of 412.51 g/mol. Its IUPAC name is 5-butyl-7-[4-(4-fluorophenyl)piperazin-1-yl]-1-methyl-6,7-dihydropyrrolo[3,2-c]azepine-4,8-dione.

Molecular Properties

Compound Name5-butyl-7-[4-(4-fluorophenyl)piperazin-1-yl]-1-methyl-6,7-dihydropyrrolo[3,2-c]azepine-4,8-dione
PubChem CID22444554
Molecular FormulaC23H29FN4O2
Molecular Weight412.51 g/mol
Exact Mass412.23
IUPAC Name5-butyl-7-[4-(4-fluorophenyl)piperazin-1-yl]-1-methyl-6,7-dihydropyrrolo[3,2-c]azepine-4,8-dione
SMILESCCCCN1CC(N2CCN(c3ccc(F)cc3)CC2)C(=O)c2c(ccn2C)C1=O
InChIInChI=1S/C23H29FN4O2/c1-3-4-10-28-16-20(22(29)21-19(23(28)30)9-11-25(21)2)27-14-12-26(13-15-27)18-7-5-17(24)6-8-18/h5-9,11,20H,3-4,10,12-16H2,1-2H3
InChIKeyYYTQSFALCNWHPJ-UHFFFAOYSA-N
XLogP2.79
TPSA48.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-butyl-7-[4-(4-fluorophenyl)piperazin-1-yl]-1-methyl-6,7-dihydropyrrolo[3,2-c]azepine-4,8-dione?
The IUPAC name of 5-butyl-7-[4-(4-fluorophenyl)piperazin-1-yl]-1-methyl-6,7-dihydropyrrolo[3,2-c]azepine-4,8-dione (CID 22444554) is 5-butyl-7-[4-(4-fluorophenyl)piperazin-1-yl]-1-methyl-6,7-dihydropyrrolo[3,2-c]azepine-4,8-dione.
What is the SMILES notation for 5-butyl-7-[4-(4-fluorophenyl)piperazin-1-yl]-1-methyl-6,7-dihydropyrrolo[3,2-c]azepine-4,8-dione?
The canonical SMILES for 5-butyl-7-[4-(4-fluorophenyl)piperazin-1-yl]-1-methyl-6,7-dihydropyrrolo[3,2-c]azepine-4,8-dione is CCCCN1CC(N2CCN(c3ccc(F)cc3)CC2)C(=O)c2c(ccn2C)C1=O.
What is the InChIKey of 5-butyl-7-[4-(4-fluorophenyl)piperazin-1-yl]-1-methyl-6,7-dihydropyrrolo[3,2-c]azepine-4,8-dione?
The InChIKey is YYTQSFALCNWHPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN4O2/c1-3-4-10-28-16-20(22(29)21-19(23(28)30)9-11-25(21)2)27-14-12-26(13-15-27)18-7-5-17(24)6-8-18/h5-9,11,20H,3-4,10,12-16H2,1-2H3.
What are the key properties of 5-butyl-7-[4-(4-fluorophenyl)piperazin-1-yl]-1-methyl-6,7-dihydropyrrolo[3,2-c]azepine-4,8-dione?
5-butyl-7-[4-(4-fluorophenyl)piperazin-1-yl]-1-methyl-6,7-dihydropyrrolo[3,2-c]azepine-4,8-dione has a molecular weight of 412.51 g/mol, XLogP of 2.79, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-7-[4-(4-fluorophenyl)piperazin-1-yl]-1-methyl-6,7-dihydropyrrolo[3,2-c]azepine-4,8-dione is sourced from PubChem (CID 22444554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).