7-[4-(4-chlorophenyl)piperazin-1-yl]-8,8-bis(ethylsulfanyl)-1-methyl-5-propyl-6,7-dihydropyrrolo[3,2-c]azepin-4-one

C26H37ClN4OS2 — CID 22444552

IUPAC7-[4-(4-chlorophenyl)piperazin-1-yl]-8,8-bis(ethylsulfanyl)-1-methyl-5-propyl-6,7-dihydropyrrolo[3,2-c]azepin-4-one
SMILESCCCN1CC(N2CCN(c3ccc(Cl)cc3)CC2)C(SCC)(SCC)c2c(ccn2C)C1=O
InChIInChI=1S/C26H37ClN4OS2/c1-5-13-31-19-23(30-17-15-29(16-18-30)21-10-8-20(27)9-11-21)26(33-6-2,34-7-3)24-22(25(31)32)12-14-28(24)4/h8-12,14,23H,5-7,13,15-19H2,1-4H3
InChIKeyZWARXJMHLGRDHH-UHFFFAOYSA-N
MW521.20 g/mol
LogP5.39
Rot. Bonds8

About 7-[4-(4-chlorophenyl)piperazin-1-yl]-8,8-bis(ethylsulfanyl)-1-methyl-5-propyl-6,7-dihydropyrrolo[3,2-c]azepin-4-one

7-[4-(4-chlorophenyl)piperazin-1-yl]-8,8-bis(ethylsulfanyl)-1-methyl-5-propyl-6,7-dihydropyrrolo[3,2-c]azepin-4-one (PubChem CID 22444552) has the molecular formula C26H37ClN4OS2 and a molecular weight of 521.20 g/mol. Its IUPAC name is 7-[4-(4-chlorophenyl)piperazin-1-yl]-8,8-bis(ethylsulfanyl)-1-methyl-5-propyl-6,7-dihydropyrrolo[3,2-c]azepin-4-one.

Molecular Properties

Compound Name7-[4-(4-chlorophenyl)piperazin-1-yl]-8,8-bis(ethylsulfanyl)-1-methyl-5-propyl-6,7-dihydropyrrolo[3,2-c]azepin-4-one
PubChem CID22444552
Molecular FormulaC26H37ClN4OS2
Molecular Weight521.20 g/mol
Exact Mass520.21
IUPAC Name7-[4-(4-chlorophenyl)piperazin-1-yl]-8,8-bis(ethylsulfanyl)-1-methyl-5-propyl-6,7-dihydropyrrolo[3,2-c]azepin-4-one
SMILESCCCN1CC(N2CCN(c3ccc(Cl)cc3)CC2)C(SCC)(SCC)c2c(ccn2C)C1=O
InChIInChI=1S/C26H37ClN4OS2/c1-5-13-31-19-23(30-17-15-29(16-18-30)21-10-8-20(27)9-11-21)26(33-6-2,34-7-3)24-22(25(31)32)12-14-28(24)4/h8-12,14,23H,5-7,13,15-19H2,1-4H3
InChIKeyZWARXJMHLGRDHH-UHFFFAOYSA-N
XLogP5.39
TPSA31.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.20
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 7-[4-(4-chlorophenyl)piperazin-1-yl]-8,8-bis(ethylsulfanyl)-1-methyl-5-propyl-6,7-dihydropyrrolo[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

Frequently Asked Questions

What is the IUPAC name of 7-[4-(4-chlorophenyl)piperazin-1-yl]-8,8-bis(ethylsulfanyl)-1-methyl-5-propyl-6,7-dihydropyrrolo[3,2-c]azepin-4-one?
The IUPAC name of 7-[4-(4-chlorophenyl)piperazin-1-yl]-8,8-bis(ethylsulfanyl)-1-methyl-5-propyl-6,7-dihydropyrrolo[3,2-c]azepin-4-one (CID 22444552) is 7-[4-(4-chlorophenyl)piperazin-1-yl]-8,8-bis(ethylsulfanyl)-1-methyl-5-propyl-6,7-dihydropyrrolo[3,2-c]azepin-4-one.
What is the SMILES notation for 7-[4-(4-chlorophenyl)piperazin-1-yl]-8,8-bis(ethylsulfanyl)-1-methyl-5-propyl-6,7-dihydropyrrolo[3,2-c]azepin-4-one?
The canonical SMILES for 7-[4-(4-chlorophenyl)piperazin-1-yl]-8,8-bis(ethylsulfanyl)-1-methyl-5-propyl-6,7-dihydropyrrolo[3,2-c]azepin-4-one is CCCN1CC(N2CCN(c3ccc(Cl)cc3)CC2)C(SCC)(SCC)c2c(ccn2C)C1=O.
What is the InChIKey of 7-[4-(4-chlorophenyl)piperazin-1-yl]-8,8-bis(ethylsulfanyl)-1-methyl-5-propyl-6,7-dihydropyrrolo[3,2-c]azepin-4-one?
The InChIKey is ZWARXJMHLGRDHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37ClN4OS2/c1-5-13-31-19-23(30-17-15-29(16-18-30)21-10-8-20(27)9-11-21)26(33-6-2,34-7-3)24-22(25(31)32)12-14-28(24)4/h8-12,14,23H,5-7,13,15-19H2,1-4H3.
What are the key properties of 7-[4-(4-chlorophenyl)piperazin-1-yl]-8,8-bis(ethylsulfanyl)-1-methyl-5-propyl-6,7-dihydropyrrolo[3,2-c]azepin-4-one?
7-[4-(4-chlorophenyl)piperazin-1-yl]-8,8-bis(ethylsulfanyl)-1-methyl-5-propyl-6,7-dihydropyrrolo[3,2-c]azepin-4-one has a molecular weight of 521.20 g/mol, XLogP of 5.39, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(4-chlorophenyl)piperazin-1-yl]-8,8-bis(ethylsulfanyl)-1-methyl-5-propyl-6,7-dihydropyrrolo[3,2-c]azepin-4-one is sourced from PubChem (CID 22444552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).