N-(5,5-dioxo-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-4-[4-(4-fluorophenyl)piperazin-1-yl]butanamide

C28H30FN3O3S — CID 10323971

IUPACN-(5,5-dioxo-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-4-[4-(4-fluorophenyl)piperazin-1-yl]butanamide
SMILESO=C(CCCN1CCN(c2ccc(F)cc2)CC1)NC1c2ccccc2CS(=O)(=O)c2ccccc21
InChIInChI=1S/C28H30FN3O3S/c29-22-11-13-23(14-12-22)32-18-16-31(17-19-32)15-5-10-27(33)30-28-24-7-2-1-6-21(24)20-36(34,35)26-9-4-3-8-25(26)28/h1-4,6-9,11-14,28H,5,10,15-20H2,(H,30,33)
InChIKeyMDAUXNQDJCWDRK-UHFFFAOYSA-N
MW507.63 g/mol
LogP3.92
Rot. Bonds6

About N-(5,5-dioxo-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-4-[4-(4-fluorophenyl)piperazin-1-yl]butanamide

N-(5,5-dioxo-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-4-[4-(4-fluorophenyl)piperazin-1-yl]butanamide (PubChem CID 10323971) has the molecular formula C28H30FN3O3S and a molecular weight of 507.63 g/mol. Its IUPAC name is N-(5,5-dioxo-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-4-[4-(4-fluorophenyl)piperazin-1-yl]butanamide.

Molecular Properties

Compound NameN-(5,5-dioxo-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-4-[4-(4-fluorophenyl)piperazin-1-yl]butanamide
PubChem CID10323971
Molecular FormulaC28H30FN3O3S
Molecular Weight507.63 g/mol
Exact Mass507.20
IUPAC NameN-(5,5-dioxo-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-4-[4-(4-fluorophenyl)piperazin-1-yl]butanamide
SMILESO=C(CCCN1CCN(c2ccc(F)cc2)CC1)NC1c2ccccc2CS(=O)(=O)c2ccccc21
InChIInChI=1S/C28H30FN3O3S/c29-22-11-13-23(14-12-22)32-18-16-31(17-19-32)15-5-10-27(33)30-28-24-7-2-1-6-21(24)20-36(34,35)26-9-4-3-8-25(26)28/h1-4,6-9,11-14,28H,5,10,15-20H2,(H,30,33)
InChIKeyMDAUXNQDJCWDRK-UHFFFAOYSA-N
XLogP3.92
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.63
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(5,5-dioxo-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-4-[4-(4-fluorophenyl)piperazin-1-yl]butanamide?
The IUPAC name of N-(5,5-dioxo-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-4-[4-(4-fluorophenyl)piperazin-1-yl]butanamide (CID 10323971) is N-(5,5-dioxo-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-4-[4-(4-fluorophenyl)piperazin-1-yl]butanamide.
What is the SMILES notation for N-(5,5-dioxo-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-4-[4-(4-fluorophenyl)piperazin-1-yl]butanamide?
The canonical SMILES for N-(5,5-dioxo-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-4-[4-(4-fluorophenyl)piperazin-1-yl]butanamide is O=C(CCCN1CCN(c2ccc(F)cc2)CC1)NC1c2ccccc2CS(=O)(=O)c2ccccc21.
What is the InChIKey of N-(5,5-dioxo-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-4-[4-(4-fluorophenyl)piperazin-1-yl]butanamide?
The InChIKey is MDAUXNQDJCWDRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN3O3S/c29-22-11-13-23(14-12-22)32-18-16-31(17-19-32)15-5-10-27(33)30-28-24-7-2-1-6-21(24)20-36(34,35)26-9-4-3-8-25(26)28/h1-4,6-9,11-14,28H,5,10,15-20H2,(H,30,33).
What are the key properties of N-(5,5-dioxo-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-4-[4-(4-fluorophenyl)piperazin-1-yl]butanamide?
N-(5,5-dioxo-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-4-[4-(4-fluorophenyl)piperazin-1-yl]butanamide has a molecular weight of 507.63 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5,5-dioxo-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-4-[4-(4-fluorophenyl)piperazin-1-yl]butanamide is sourced from PubChem (CID 10323971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).