10-[(4R)-azepan-4-yl]-3,7-dichlorophenothiazine

C18H18Cl2N2S — CID 138493763

IUPAC10-[(4R)-azepan-4-yl]-3,7-dichlorophenothiazine
SMILESClc1ccc2c(c1)Sc1cc(Cl)ccc1N2[C@@H]1CCCNCC1
InChIInChI=1S/C18H18Cl2N2S/c19-12-3-5-15-17(10-12)23-18-11-13(20)4-6-16(18)22(15)14-2-1-8-21-9-7-14/h3-6,10-11,14,21H,1-2,7-9H2/t14-/m1/s1
InChIKeyYLCGHCHNEKSTCG-CQSZACIVSA-N
MW365.33 g/mol
LogP5.74
Rot. Bonds1

About 10-[(4R)-azepan-4-yl]-3,7-dichlorophenothiazine

10-[(4R)-azepan-4-yl]-3,7-dichlorophenothiazine (PubChem CID 138493763) has the molecular formula C18H18Cl2N2S and a molecular weight of 365.33 g/mol. Its IUPAC name is 10-[(4R)-azepan-4-yl]-3,7-dichlorophenothiazine.

Molecular Properties

Compound Name10-[(4R)-azepan-4-yl]-3,7-dichlorophenothiazine
PubChem CID138493763
Molecular FormulaC18H18Cl2N2S
Molecular Weight365.33 g/mol
Exact Mass364.06
IUPAC Name10-[(4R)-azepan-4-yl]-3,7-dichlorophenothiazine
SMILESClc1ccc2c(c1)Sc1cc(Cl)ccc1N2[C@@H]1CCCNCC1
InChIInChI=1S/C18H18Cl2N2S/c19-12-3-5-15-17(10-12)23-18-11-13(20)4-6-16(18)22(15)14-2-1-8-21-9-7-14/h3-6,10-11,14,21H,1-2,7-9H2/t14-/m1/s1
InChIKeyYLCGHCHNEKSTCG-CQSZACIVSA-N
XLogP5.74
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.33
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 10-[(4R)-azepan-4-yl]-3,7-dichlorophenothiazine?
The IUPAC name of 10-[(4R)-azepan-4-yl]-3,7-dichlorophenothiazine (CID 138493763) is 10-[(4R)-azepan-4-yl]-3,7-dichlorophenothiazine.
What is the SMILES notation for 10-[(4R)-azepan-4-yl]-3,7-dichlorophenothiazine?
The canonical SMILES for 10-[(4R)-azepan-4-yl]-3,7-dichlorophenothiazine is Clc1ccc2c(c1)Sc1cc(Cl)ccc1N2[C@@H]1CCCNCC1.
What is the InChIKey of 10-[(4R)-azepan-4-yl]-3,7-dichlorophenothiazine?
The InChIKey is YLCGHCHNEKSTCG-CQSZACIVSA-N. The full InChI is InChI=1S/C18H18Cl2N2S/c19-12-3-5-15-17(10-12)23-18-11-13(20)4-6-16(18)22(15)14-2-1-8-21-9-7-14/h3-6,10-11,14,21H,1-2,7-9H2/t14-/m1/s1.
What are the key properties of 10-[(4R)-azepan-4-yl]-3,7-dichlorophenothiazine?
10-[(4R)-azepan-4-yl]-3,7-dichlorophenothiazine has a molecular weight of 365.33 g/mol, XLogP of 5.74, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[(4R)-azepan-4-yl]-3,7-dichlorophenothiazine is sourced from PubChem (CID 138493763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).