(11R)-11-[3-(dimethylamino)propyl]-3-methoxy-6H-benzo[c][1]benzothiepin-11-ol

C20H25NO2S — CID 95988894

IUPAC(11R)-11-[3-(dimethylamino)propyl]-3-methoxy-6H-benzo[c][1]benzothiepin-11-ol
SMILESCOc1ccc2c(c1)SCc1ccccc1[C@]2(O)CCCN(C)C
InChIInChI=1S/C20H25NO2S/c1-21(2)12-6-11-20(22)17-8-5-4-7-15(17)14-24-19-13-16(23-3)9-10-18(19)20/h4-5,7-10,13,22H,6,11-12,14H2,1-3H3/t20-/m1/s1
InChIKeyJDNCFTMZFKYBBK-HXUWFJFHSA-N
MW343.49 g/mol
LogP3.88
Rot. Bonds5

About (11R)-11-[3-(dimethylamino)propyl]-3-methoxy-6H-benzo[c][1]benzothiepin-11-ol

(11R)-11-[3-(dimethylamino)propyl]-3-methoxy-6H-benzo[c][1]benzothiepin-11-ol (PubChem CID 95988894) has the molecular formula C20H25NO2S and a molecular weight of 343.49 g/mol. Its IUPAC name is (11R)-11-[3-(dimethylamino)propyl]-3-methoxy-6H-benzo[c][1]benzothiepin-11-ol.

Molecular Properties

Compound Name(11R)-11-[3-(dimethylamino)propyl]-3-methoxy-6H-benzo[c][1]benzothiepin-11-ol
PubChem CID95988894
Molecular FormulaC20H25NO2S
Molecular Weight343.49 g/mol
Exact Mass343.16
IUPAC Name(11R)-11-[3-(dimethylamino)propyl]-3-methoxy-6H-benzo[c][1]benzothiepin-11-ol
SMILESCOc1ccc2c(c1)SCc1ccccc1[C@]2(O)CCCN(C)C
InChIInChI=1S/C20H25NO2S/c1-21(2)12-6-11-20(22)17-8-5-4-7-15(17)14-24-19-13-16(23-3)9-10-18(19)20/h4-5,7-10,13,22H,6,11-12,14H2,1-3H3/t20-/m1/s1
InChIKeyJDNCFTMZFKYBBK-HXUWFJFHSA-N
XLogP3.88
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.49
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (11R)-11-[3-(dimethylamino)propyl]-3-methoxy-6H-benzo[c][1]benzothiepin-11-ol?
The IUPAC name of (11R)-11-[3-(dimethylamino)propyl]-3-methoxy-6H-benzo[c][1]benzothiepin-11-ol (CID 95988894) is (11R)-11-[3-(dimethylamino)propyl]-3-methoxy-6H-benzo[c][1]benzothiepin-11-ol.
What is the SMILES notation for (11R)-11-[3-(dimethylamino)propyl]-3-methoxy-6H-benzo[c][1]benzothiepin-11-ol?
The canonical SMILES for (11R)-11-[3-(dimethylamino)propyl]-3-methoxy-6H-benzo[c][1]benzothiepin-11-ol is COc1ccc2c(c1)SCc1ccccc1[C@]2(O)CCCN(C)C.
What is the InChIKey of (11R)-11-[3-(dimethylamino)propyl]-3-methoxy-6H-benzo[c][1]benzothiepin-11-ol?
The InChIKey is JDNCFTMZFKYBBK-HXUWFJFHSA-N. The full InChI is InChI=1S/C20H25NO2S/c1-21(2)12-6-11-20(22)17-8-5-4-7-15(17)14-24-19-13-16(23-3)9-10-18(19)20/h4-5,7-10,13,22H,6,11-12,14H2,1-3H3/t20-/m1/s1.
What are the key properties of (11R)-11-[3-(dimethylamino)propyl]-3-methoxy-6H-benzo[c][1]benzothiepin-11-ol?
(11R)-11-[3-(dimethylamino)propyl]-3-methoxy-6H-benzo[c][1]benzothiepin-11-ol has a molecular weight of 343.49 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (11R)-11-[3-(dimethylamino)propyl]-3-methoxy-6H-benzo[c][1]benzothiepin-11-ol is sourced from PubChem (CID 95988894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).