5-butyl-8-[4-(4-fluorophenyl)piperazin-1-yl]-1-methyl-6H-pyrrolo[3,2-c]azepin-4-one

C23H29FN4O — CID 22444505

IUPAC5-butyl-8-[4-(4-fluorophenyl)piperazin-1-yl]-1-methyl-6H-pyrrolo[3,2-c]azepin-4-one
SMILESCCCCN1CC=C(N2CCN(c3ccc(F)cc3)CC2)c2c(ccn2C)C1=O
InChIInChI=1S/C23H29FN4O/c1-3-4-11-28-13-10-21(22-20(23(28)29)9-12-25(22)2)27-16-14-26(15-17-27)19-7-5-18(24)6-8-19/h5-10,12H,3-4,11,13-17H2,1-2H3
InChIKeyKZEKFPWNNFZDHN-UHFFFAOYSA-N
MW396.51 g/mol
LogP3.58
Rot. Bonds5

About 5-butyl-8-[4-(4-fluorophenyl)piperazin-1-yl]-1-methyl-6H-pyrrolo[3,2-c]azepin-4-one

5-butyl-8-[4-(4-fluorophenyl)piperazin-1-yl]-1-methyl-6H-pyrrolo[3,2-c]azepin-4-one (PubChem CID 22444505) has the molecular formula C23H29FN4O and a molecular weight of 396.51 g/mol. Its IUPAC name is 5-butyl-8-[4-(4-fluorophenyl)piperazin-1-yl]-1-methyl-6H-pyrrolo[3,2-c]azepin-4-one.

Molecular Properties

Compound Name5-butyl-8-[4-(4-fluorophenyl)piperazin-1-yl]-1-methyl-6H-pyrrolo[3,2-c]azepin-4-one
PubChem CID22444505
Molecular FormulaC23H29FN4O
Molecular Weight396.51 g/mol
Exact Mass396.23
IUPAC Name5-butyl-8-[4-(4-fluorophenyl)piperazin-1-yl]-1-methyl-6H-pyrrolo[3,2-c]azepin-4-one
SMILESCCCCN1CC=C(N2CCN(c3ccc(F)cc3)CC2)c2c(ccn2C)C1=O
InChIInChI=1S/C23H29FN4O/c1-3-4-11-28-13-10-21(22-20(23(28)29)9-12-25(22)2)27-16-14-26(15-17-27)19-7-5-18(24)6-8-19/h5-10,12H,3-4,11,13-17H2,1-2H3
InChIKeyKZEKFPWNNFZDHN-UHFFFAOYSA-N
XLogP3.58
TPSA31.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 5-butyl-8-[4-(4-fluorophenyl)piperazin-1-yl]-1-methyl-6H-pyrrolo[3,2-c]azepin-4-one with MolForge

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

Launch Full Analysis

Related Compounds

5-butyl-7-[4-(4-fluorophenyl)piperazin-1-yl]-1-methyl-6,7-dihydropyrrolo[3,2-c]azepine-4,8-dione
CID 22444554
5-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-8-hydroxy-1-methyl-7,8-dihydro-6H-pyrrolo[3,2-c]azepin-4-one
CID 10549726
7-[4-(4-fluorophenyl)piperazin-1-yl]-8-methoxy-1-methyl-5-propyl-7,8-dihydro-6H-pyrrolo[3,2-c]azepin-4-one
CID 22444536
5-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-1-methyl-8-nitroso-7,8-dihydro-6H-pyrrolo[3,2-c]azepin-4-one
CID 91612281
1-[4-(4-fluorophenyl)piperazin-1-yl]hexan-1-one
CID 591294
1-[4-(4-fluorophenyl)piperazin-1-yl]octan-1-one
CID 4161880
1-[4-(4-fluorophenyl)piperazin-1-yl]decan-1-one
CID 3670051
N-[4-(4-fluorophenyl)piperazin-1-yl]hexadecanamide
CID 46230417
8-[4-(4-hydroxyphenyl)piperazin-1-yl]-1-methyl-5-propyl-7,8-dihydro-6H-pyrrolo[3,2-c]azepin-4-one
CID 22444502
1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
CID 3659016
2-[4-(4-fluorophenyl)piperazin-1-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 108995416
1-butyl-N-[4-[4-(4-fluorophenyl)piperazine-1-carbonyl]phenyl]-5-oxopyrrolidine-3-carboxamide
CID 17153454

Frequently Asked Questions

What is the IUPAC name of 5-butyl-8-[4-(4-fluorophenyl)piperazin-1-yl]-1-methyl-6H-pyrrolo[3,2-c]azepin-4-one?
The IUPAC name of 5-butyl-8-[4-(4-fluorophenyl)piperazin-1-yl]-1-methyl-6H-pyrrolo[3,2-c]azepin-4-one (CID 22444505) is 5-butyl-8-[4-(4-fluorophenyl)piperazin-1-yl]-1-methyl-6H-pyrrolo[3,2-c]azepin-4-one.
What is the SMILES notation for 5-butyl-8-[4-(4-fluorophenyl)piperazin-1-yl]-1-methyl-6H-pyrrolo[3,2-c]azepin-4-one?
The canonical SMILES for 5-butyl-8-[4-(4-fluorophenyl)piperazin-1-yl]-1-methyl-6H-pyrrolo[3,2-c]azepin-4-one is CCCCN1CC=C(N2CCN(c3ccc(F)cc3)CC2)c2c(ccn2C)C1=O.
What is the InChIKey of 5-butyl-8-[4-(4-fluorophenyl)piperazin-1-yl]-1-methyl-6H-pyrrolo[3,2-c]azepin-4-one?
The InChIKey is KZEKFPWNNFZDHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN4O/c1-3-4-11-28-13-10-21(22-20(23(28)29)9-12-25(22)2)27-16-14-26(15-17-27)19-7-5-18(24)6-8-19/h5-10,12H,3-4,11,13-17H2,1-2H3.
What are the key properties of 5-butyl-8-[4-(4-fluorophenyl)piperazin-1-yl]-1-methyl-6H-pyrrolo[3,2-c]azepin-4-one?
5-butyl-8-[4-(4-fluorophenyl)piperazin-1-yl]-1-methyl-6H-pyrrolo[3,2-c]azepin-4-one has a molecular weight of 396.51 g/mol, XLogP of 3.58, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-8-[4-(4-fluorophenyl)piperazin-1-yl]-1-methyl-6H-pyrrolo[3,2-c]azepin-4-one is sourced from PubChem (CID 22444505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).