1-[4-[4-[[(7R)-1,1-dioxo-7-phenylthiazepan-2-yl]methyl]-3-fluorophenyl]piperazin-1-yl]ethanone

C24H30FN3O3S — CID 155510496

IUPAC1-[4-[4-[[(7R)-1,1-dioxo-7-phenylthiazepan-2-yl]methyl]-3-fluorophenyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2ccc(CN3CCCC[C@H](c4ccccc4)S3(=O)=O)c(F)c2)CC1
InChIInChI=1S/C24H30FN3O3S/c1-19(29)26-13-15-27(16-14-26)22-11-10-21(23(25)17-22)18-28-12-6-5-9-24(32(28,30)31)20-7-3-2-4-8-20/h2-4,7-8,10-11,17,24H,5-6,9,12-16,18H2,1H3/t24-/m1/s1
InChIKeyJPIGRPKUSPPFJN-XMMPIXPASA-N
MW459.59 g/mol
LogP3.55
Rot. Bonds4

About 1-[4-[4-[[(7R)-1,1-dioxo-7-phenylthiazepan-2-yl]methyl]-3-fluorophenyl]piperazin-1-yl]ethanone

1-[4-[4-[[(7R)-1,1-dioxo-7-phenylthiazepan-2-yl]methyl]-3-fluorophenyl]piperazin-1-yl]ethanone (PubChem CID 155510496) has the molecular formula C24H30FN3O3S and a molecular weight of 459.59 g/mol. Its IUPAC name is 1-[4-[4-[[(7R)-1,1-dioxo-7-phenylthiazepan-2-yl]methyl]-3-fluorophenyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[[(7R)-1,1-dioxo-7-phenylthiazepan-2-yl]methyl]-3-fluorophenyl]piperazin-1-yl]ethanone
PubChem CID155510496
Molecular FormulaC24H30FN3O3S
Molecular Weight459.59 g/mol
Exact Mass459.20
IUPAC Name1-[4-[4-[[(7R)-1,1-dioxo-7-phenylthiazepan-2-yl]methyl]-3-fluorophenyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2ccc(CN3CCCC[C@H](c4ccccc4)S3(=O)=O)c(F)c2)CC1
InChIInChI=1S/C24H30FN3O3S/c1-19(29)26-13-15-27(16-14-26)22-11-10-21(23(25)17-22)18-28-12-6-5-9-24(32(28,30)31)20-7-3-2-4-8-20/h2-4,7-8,10-11,17,24H,5-6,9,12-16,18H2,1H3/t24-/m1/s1
InChIKeyJPIGRPKUSPPFJN-XMMPIXPASA-N
XLogP3.55
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.59
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[[(7R)-1,1-dioxo-7-phenylthiazepan-2-yl]methyl]-3-fluorophenyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[4-[[(7R)-1,1-dioxo-7-phenylthiazepan-2-yl]methyl]-3-fluorophenyl]piperazin-1-yl]ethanone (CID 155510496) is 1-[4-[4-[[(7R)-1,1-dioxo-7-phenylthiazepan-2-yl]methyl]-3-fluorophenyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[4-[[(7R)-1,1-dioxo-7-phenylthiazepan-2-yl]methyl]-3-fluorophenyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[4-[[(7R)-1,1-dioxo-7-phenylthiazepan-2-yl]methyl]-3-fluorophenyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(c2ccc(CN3CCCC[C@H](c4ccccc4)S3(=O)=O)c(F)c2)CC1.
What is the InChIKey of 1-[4-[4-[[(7R)-1,1-dioxo-7-phenylthiazepan-2-yl]methyl]-3-fluorophenyl]piperazin-1-yl]ethanone?
The InChIKey is JPIGRPKUSPPFJN-XMMPIXPASA-N. The full InChI is InChI=1S/C24H30FN3O3S/c1-19(29)26-13-15-27(16-14-26)22-11-10-21(23(25)17-22)18-28-12-6-5-9-24(32(28,30)31)20-7-3-2-4-8-20/h2-4,7-8,10-11,17,24H,5-6,9,12-16,18H2,1H3/t24-/m1/s1.
What are the key properties of 1-[4-[4-[[(7R)-1,1-dioxo-7-phenylthiazepan-2-yl]methyl]-3-fluorophenyl]piperazin-1-yl]ethanone?
1-[4-[4-[[(7R)-1,1-dioxo-7-phenylthiazepan-2-yl]methyl]-3-fluorophenyl]piperazin-1-yl]ethanone has a molecular weight of 459.59 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[[(7R)-1,1-dioxo-7-phenylthiazepan-2-yl]methyl]-3-fluorophenyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 155510496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).