N-(7-methoxyheptyl)-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine

C23H32N2O3S — CID 130287111

IUPACN-(7-methoxyheptyl)-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine
SMILESCOCCCCCCCNC1c2ccccc2N(C)S(=O)(=O)c2cc(C)ccc21
InChIInChI=1S/C23H32N2O3S/c1-18-13-14-20-22(17-18)29(26,27)25(2)21-12-8-7-11-19(21)23(20)24-15-9-5-4-6-10-16-28-3/h7-8,11-14,17,23-24H,4-6,9-10,15-16H2,1-3H3
InChIKeyASYVXXNRPPOEKM-UHFFFAOYSA-N
MW416.59 g/mol
LogP4.41
Rot. Bonds9

About N-(7-methoxyheptyl)-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine

N-(7-methoxyheptyl)-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine (PubChem CID 130287111) has the molecular formula C23H32N2O3S and a molecular weight of 416.59 g/mol. Its IUPAC name is N-(7-methoxyheptyl)-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine.

Molecular Properties

Compound NameN-(7-methoxyheptyl)-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine
PubChem CID130287111
Molecular FormulaC23H32N2O3S
Molecular Weight416.59 g/mol
Exact Mass416.21
IUPAC NameN-(7-methoxyheptyl)-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine
SMILESCOCCCCCCCNC1c2ccccc2N(C)S(=O)(=O)c2cc(C)ccc21
InChIInChI=1S/C23H32N2O3S/c1-18-13-14-20-22(17-18)29(26,27)25(2)21-12-8-7-11-19(21)23(20)24-15-9-5-4-6-10-16-28-3/h7-8,11-14,17,23-24H,4-6,9-10,15-16H2,1-3H3
InChIKeyASYVXXNRPPOEKM-UHFFFAOYSA-N
XLogP4.41
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.59
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(7-methoxyheptyl)-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine?
The IUPAC name of N-(7-methoxyheptyl)-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine (CID 130287111) is N-(7-methoxyheptyl)-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine.
What is the SMILES notation for N-(7-methoxyheptyl)-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine?
The canonical SMILES for N-(7-methoxyheptyl)-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine is COCCCCCCCNC1c2ccccc2N(C)S(=O)(=O)c2cc(C)ccc21.
What is the InChIKey of N-(7-methoxyheptyl)-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine?
The InChIKey is ASYVXXNRPPOEKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N2O3S/c1-18-13-14-20-22(17-18)29(26,27)25(2)21-12-8-7-11-19(21)23(20)24-15-9-5-4-6-10-16-28-3/h7-8,11-14,17,23-24H,4-6,9-10,15-16H2,1-3H3.
What are the key properties of N-(7-methoxyheptyl)-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine?
N-(7-methoxyheptyl)-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine has a molecular weight of 416.59 g/mol, XLogP of 4.41, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-methoxyheptyl)-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine is sourced from PubChem (CID 130287111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).