9-[(4-methylpiperazin-1-yl)methyl]-6-phenyl-6H-pyrrolo[2,1-c][1,4]benzothiazepin-11-one

C24H25N3OS — CID 16727471

IUPAC9-[(4-methylpiperazin-1-yl)methyl]-6-phenyl-6H-pyrrolo[2,1-c][1,4]benzothiazepin-11-one
SMILESCN1CCN(Cc2ccc3n2C(=O)c2ccccc2SC3c2ccccc2)CC1
InChIInChI=1S/C24H25N3OS/c1-25-13-15-26(16-14-25)17-19-11-12-21-23(18-7-3-2-4-8-18)29-22-10-6-5-9-20(22)24(28)27(19)21/h2-12,23H,13-17H2,1H3
InChIKeyRJNZPUKXUXPDGA-UHFFFAOYSA-N
MW403.55 g/mol
LogP4.12
Rot. Bonds3

About 9-[(4-methylpiperazin-1-yl)methyl]-6-phenyl-6H-pyrrolo[2,1-c][1,4]benzothiazepin-11-one

9-[(4-methylpiperazin-1-yl)methyl]-6-phenyl-6H-pyrrolo[2,1-c][1,4]benzothiazepin-11-one (PubChem CID 16727471) has the molecular formula C24H25N3OS and a molecular weight of 403.55 g/mol. Its IUPAC name is 9-[(4-methylpiperazin-1-yl)methyl]-6-phenyl-6H-pyrrolo[2,1-c][1,4]benzothiazepin-11-one.

Molecular Properties

Compound Name9-[(4-methylpiperazin-1-yl)methyl]-6-phenyl-6H-pyrrolo[2,1-c][1,4]benzothiazepin-11-one
PubChem CID16727471
Molecular FormulaC24H25N3OS
Molecular Weight403.55 g/mol
Exact Mass403.17
IUPAC Name9-[(4-methylpiperazin-1-yl)methyl]-6-phenyl-6H-pyrrolo[2,1-c][1,4]benzothiazepin-11-one
SMILESCN1CCN(Cc2ccc3n2C(=O)c2ccccc2SC3c2ccccc2)CC1
InChIInChI=1S/C24H25N3OS/c1-25-13-15-26(16-14-25)17-19-11-12-21-23(18-7-3-2-4-8-18)29-22-10-6-5-9-20(22)24(28)27(19)21/h2-12,23H,13-17H2,1H3
InChIKeyRJNZPUKXUXPDGA-UHFFFAOYSA-N
XLogP4.12
TPSA28.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.55
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9-[(4-methylpiperazin-1-yl)methyl]-6-phenyl-6H-pyrrolo[2,1-c][1,4]benzothiazepin-11-one?
The IUPAC name of 9-[(4-methylpiperazin-1-yl)methyl]-6-phenyl-6H-pyrrolo[2,1-c][1,4]benzothiazepin-11-one (CID 16727471) is 9-[(4-methylpiperazin-1-yl)methyl]-6-phenyl-6H-pyrrolo[2,1-c][1,4]benzothiazepin-11-one.
What is the SMILES notation for 9-[(4-methylpiperazin-1-yl)methyl]-6-phenyl-6H-pyrrolo[2,1-c][1,4]benzothiazepin-11-one?
The canonical SMILES for 9-[(4-methylpiperazin-1-yl)methyl]-6-phenyl-6H-pyrrolo[2,1-c][1,4]benzothiazepin-11-one is CN1CCN(Cc2ccc3n2C(=O)c2ccccc2SC3c2ccccc2)CC1.
What is the InChIKey of 9-[(4-methylpiperazin-1-yl)methyl]-6-phenyl-6H-pyrrolo[2,1-c][1,4]benzothiazepin-11-one?
The InChIKey is RJNZPUKXUXPDGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3OS/c1-25-13-15-26(16-14-25)17-19-11-12-21-23(18-7-3-2-4-8-18)29-22-10-6-5-9-20(22)24(28)27(19)21/h2-12,23H,13-17H2,1H3.
What are the key properties of 9-[(4-methylpiperazin-1-yl)methyl]-6-phenyl-6H-pyrrolo[2,1-c][1,4]benzothiazepin-11-one?
9-[(4-methylpiperazin-1-yl)methyl]-6-phenyl-6H-pyrrolo[2,1-c][1,4]benzothiazepin-11-one has a molecular weight of 403.55 g/mol, XLogP of 4.12, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(4-methylpiperazin-1-yl)methyl]-6-phenyl-6H-pyrrolo[2,1-c][1,4]benzothiazepin-11-one is sourced from PubChem (CID 16727471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).