N-(3-morpholin-4-ylpropyl)-11-phenyl-6H-benzo[c][1]benzothiepin-11-amine

C27H30N2OS — CID 3069620

IUPACN-(3-morpholin-4-ylpropyl)-11-phenyl-6H-benzo[c][1]benzothiepin-11-amine
SMILESc1ccc(C2(NCCCN3CCOCC3)c3ccccc3CSc3ccccc32)cc1
InChIInChI=1S/C27H30N2OS/c1-2-10-23(11-3-1)27(28-15-8-16-29-17-19-30-20-18-29)24-12-5-4-9-22(24)21-31-26-14-7-6-13-25(26)27/h1-7,9-14,28H,8,15-21H2
InChIKeyOEUTYOXZVUKZQH-UHFFFAOYSA-N
MW430.62 g/mol
LogP4.90
Rot. Bonds6

About N-(3-morpholin-4-ylpropyl)-11-phenyl-6H-benzo[c][1]benzothiepin-11-amine

N-(3-morpholin-4-ylpropyl)-11-phenyl-6H-benzo[c][1]benzothiepin-11-amine (PubChem CID 3069620) has the molecular formula C27H30N2OS and a molecular weight of 430.62 g/mol. Its IUPAC name is N-(3-morpholin-4-ylpropyl)-11-phenyl-6H-benzo[c][1]benzothiepin-11-amine.

Molecular Properties

Compound NameN-(3-morpholin-4-ylpropyl)-11-phenyl-6H-benzo[c][1]benzothiepin-11-amine
PubChem CID3069620
Molecular FormulaC27H30N2OS
Molecular Weight430.62 g/mol
Exact Mass430.21
IUPAC NameN-(3-morpholin-4-ylpropyl)-11-phenyl-6H-benzo[c][1]benzothiepin-11-amine
SMILESc1ccc(C2(NCCCN3CCOCC3)c3ccccc3CSc3ccccc32)cc1
InChIInChI=1S/C27H30N2OS/c1-2-10-23(11-3-1)27(28-15-8-16-29-17-19-30-20-18-29)24-12-5-4-9-22(24)21-31-26-14-7-6-13-25(26)27/h1-7,9-14,28H,8,15-21H2
InChIKeyOEUTYOXZVUKZQH-UHFFFAOYSA-N
XLogP4.90
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.62
LogP ≤ 54.90
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-(3-morpholin-4-ylpropyl)-11-phenyl-6H-benzo[c][1]benzothiepin-11-amine?
The IUPAC name of N-(3-morpholin-4-ylpropyl)-11-phenyl-6H-benzo[c][1]benzothiepin-11-amine (CID 3069620) is N-(3-morpholin-4-ylpropyl)-11-phenyl-6H-benzo[c][1]benzothiepin-11-amine.
What is the SMILES notation for N-(3-morpholin-4-ylpropyl)-11-phenyl-6H-benzo[c][1]benzothiepin-11-amine?
The canonical SMILES for N-(3-morpholin-4-ylpropyl)-11-phenyl-6H-benzo[c][1]benzothiepin-11-amine is c1ccc(C2(NCCCN3CCOCC3)c3ccccc3CSc3ccccc32)cc1.
What is the InChIKey of N-(3-morpholin-4-ylpropyl)-11-phenyl-6H-benzo[c][1]benzothiepin-11-amine?
The InChIKey is OEUTYOXZVUKZQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2OS/c1-2-10-23(11-3-1)27(28-15-8-16-29-17-19-30-20-18-29)24-12-5-4-9-22(24)21-31-26-14-7-6-13-25(26)27/h1-7,9-14,28H,8,15-21H2.
What are the key properties of N-(3-morpholin-4-ylpropyl)-11-phenyl-6H-benzo[c][1]benzothiepin-11-amine?
N-(3-morpholin-4-ylpropyl)-11-phenyl-6H-benzo[c][1]benzothiepin-11-amine has a molecular weight of 430.62 g/mol, XLogP of 4.90, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-morpholin-4-ylpropyl)-11-phenyl-6H-benzo[c][1]benzothiepin-11-amine is sourced from PubChem (CID 3069620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).