[4-[[5-[1-(2-chloro-3,6-difluorophenyl)ethyl]-6,7,8,9-tetrahydropyrazino[2,3-b]azepin-3-yl]sulfanyl]phenyl]-(4-methylpiperazin-1-yl)methanone

C28H30ClF2N5OS — CID 58523806

About [4-[[5-[1-(2-chloro-3,6-difluorophenyl)ethyl]-6,7,8,9-tetrahydropyrazino[2,3-b]azepin-3-yl]sulfanyl]phenyl]-(4-methylpiperazin-1-yl)methanone

[4-[[5-[1-(2-chloro-3,6-difluorophenyl)ethyl]-6,7,8,9-tetrahydropyrazino[2,3-b]azepin-3-yl]sulfanyl]phenyl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 58523806) has the molecular formula C28H30ClF2N5OS and a molecular weight of 558.10 g/mol. Its IUPAC name is [4-[[5-[1-(2-chloro-3,6-difluorophenyl)ethyl]-6,7,8,9-tetrahydropyrazino[2,3-b]azepin-3-yl]sulfanyl]phenyl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

• Compound Name: [4-[[5-[1-(2-chloro-3,6-difluorophenyl)ethyl]-6,7,8,9-tetrahydropyrazino[2,3-b]azepin-3-yl]sulfanyl]phenyl]-(4-methylpiperazin-1-yl)methanone
• PubChem CID: 58523806
• Molecular Formula: C28H30ClF2N5OS
• Molecular Weight: 558.10 g/mol
• Exact Mass: 557.18
• IUPAC Name: [4-[[5-[1-(2-chloro-3,6-difluorophenyl)ethyl]-6,7,8,9-tetrahydropyrazino[2,3-b]azepin-3-yl]sulfanyl]phenyl]-(4-methylpiperazin-1-yl)methanone
• SMILES: CC(c1c(F)ccc(F)c1Cl)N1CCCCc2ncc(Sc3ccc(C(=O)N4CCN(C)CC4)cc3)nc21
• InChI: InChI=1S/C28H30ClF2N5OS/c1-18(25-21(30)10-11-22(31)26(25)29)36-12-4-3-5-23-27(36)33-24(17-32-23)38-20-8-6-19(7-9-20)28(37)35-15-13-34(2)14-16-35/h6-11,17-18H,3-5,12-16H2,1-2H3
• InChIKey: FMNRTQKMDFYCDK-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 52.57 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.10
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[5-[1-(2-chloro-3,6-difluorophenyl)ethyl]-6,7,8,9-tetrahydropyrazino[2,3-b]azepin-3-yl]sulfanyl]phenyl]-(4-methylpiperazin-1-yl)methanone?

The IUPAC name of [4-[[5-[1-(2-chloro-3,6-difluorophenyl)ethyl]-6,7,8,9-tetrahydropyrazino[2,3-b]azepin-3-yl]sulfanyl]phenyl]-(4-methylpiperazin-1-yl)methanone (CID 58523806) is [4-[[5-[1-(2-chloro-3,6-difluorophenyl)ethyl]-6,7,8,9-tetrahydropyrazino[2,3-b]azepin-3-yl]sulfanyl]phenyl]-(4-methylpiperazin-1-yl)methanone.

What is the SMILES notation for [4-[[5-[1-(2-chloro-3,6-difluorophenyl)ethyl]-6,7,8,9-tetrahydropyrazino[2,3-b]azepin-3-yl]sulfanyl]phenyl]-(4-methylpiperazin-1-yl)methanone?

The canonical SMILES for [4-[[5-[1-(2-chloro-3,6-difluorophenyl)ethyl]-6,7,8,9-tetrahydropyrazino[2,3-b]azepin-3-yl]sulfanyl]phenyl]-(4-methylpiperazin-1-yl)methanone is CC(c1c(F)ccc(F)c1Cl)N1CCCCc2ncc(Sc3ccc(C(=O)N4CCN(C)CC4)cc3)nc21.

What is the InChIKey of [4-[[5-[1-(2-chloro-3,6-difluorophenyl)ethyl]-6,7,8,9-tetrahydropyrazino[2,3-b]azepin-3-yl]sulfanyl]phenyl]-(4-methylpiperazin-1-yl)methanone?

The InChIKey is FMNRTQKMDFYCDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClF2N5OS/c1-18(25-21(30)10-11-22(31)26(25)29)36-12-4-3-5-23-27(36)33-24(17-32-23)38-20-8-6-19(7-9-20)28(37)35-15-13-34(2)14-16-35/h6-11,17-18H,3-5,12-16H2,1-2H3.

What are the key properties of [4-[[5-[1-(2-chloro-3,6-difluorophenyl)ethyl]-6,7,8,9-tetrahydropyrazino[2,3-b]azepin-3-yl]sulfanyl]phenyl]-(4-methylpiperazin-1-yl)methanone?

[4-[[5-[1-(2-chloro-3,6-difluorophenyl)ethyl]-6,7,8,9-tetrahydropyrazino[2,3-b]azepin-3-yl]sulfanyl]phenyl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 558.10 g/mol, XLogP of 5.85, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[5-[1-(2-chloro-3,6-difluorophenyl)ethyl]-6,7,8,9-tetrahydropyrazino[2,3-b]azepin-3-yl]sulfanyl]phenyl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 58523806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).