7-chloro-2-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-b][1,5]benzoxazepine

C17H18ClN3OS — CID 10904166

IUPAC7-chloro-2-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-b][1,5]benzoxazepine
SMILESCc1cc2c(s1)Oc1ccc(Cl)cc1N=C2N1CCN(C)CC1
InChIInChI=1S/C17H18ClN3OS/c1-11-9-13-16(21-7-5-20(2)6-8-21)19-14-10-12(18)3-4-15(14)22-17(13)23-11/h3-4,9-10H,5-8H2,1-2H3
InChIKeyWZYMZPVVZIIWDX-UHFFFAOYSA-N
MW347.87 g/mol
LogP4.14
Rot. Bonds

About 7-chloro-2-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-b][1,5]benzoxazepine

7-chloro-2-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-b][1,5]benzoxazepine (PubChem CID 10904166) has the molecular formula C17H18ClN3OS and a molecular weight of 347.87 g/mol. Its IUPAC name is 7-chloro-2-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-b][1,5]benzoxazepine.

Molecular Properties

Compound Name7-chloro-2-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-b][1,5]benzoxazepine
PubChem CID10904166
Molecular FormulaC17H18ClN3OS
Molecular Weight347.87 g/mol
Exact Mass347.09
IUPAC Name7-chloro-2-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-b][1,5]benzoxazepine
SMILESCc1cc2c(s1)Oc1ccc(Cl)cc1N=C2N1CCN(C)CC1
InChIInChI=1S/C17H18ClN3OS/c1-11-9-13-16(21-7-5-20(2)6-8-21)19-14-10-12(18)3-4-15(14)22-17(13)23-11/h3-4,9-10H,5-8H2,1-2H3
InChIKeyWZYMZPVVZIIWDX-UHFFFAOYSA-N
XLogP4.14
TPSA28.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.87
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-b][1,5]benzoxazepine?
The IUPAC name of 7-chloro-2-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-b][1,5]benzoxazepine (CID 10904166) is 7-chloro-2-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-b][1,5]benzoxazepine.
What is the SMILES notation for 7-chloro-2-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-b][1,5]benzoxazepine?
The canonical SMILES for 7-chloro-2-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-b][1,5]benzoxazepine is Cc1cc2c(s1)Oc1ccc(Cl)cc1N=C2N1CCN(C)CC1.
What is the InChIKey of 7-chloro-2-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-b][1,5]benzoxazepine?
The InChIKey is WZYMZPVVZIIWDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3OS/c1-11-9-13-16(21-7-5-20(2)6-8-21)19-14-10-12(18)3-4-15(14)22-17(13)23-11/h3-4,9-10H,5-8H2,1-2H3.
What are the key properties of 7-chloro-2-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-b][1,5]benzoxazepine?
7-chloro-2-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-b][1,5]benzoxazepine has a molecular weight of 347.87 g/mol, XLogP of 4.14, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-b][1,5]benzoxazepine is sourced from PubChem (CID 10904166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).