7-fluoro-4-(4-methylpiperazin-1-yl)-10H-thieno[3,4-b][1,5]benzodiazepine

C16H17FN4S — CID 3045911

IUPAC7-fluoro-4-(4-methylpiperazin-1-yl)-10H-thieno[3,4-b][1,5]benzodiazepine
SMILESCN1CCN(C2=Nc3cc(F)ccc3Nc3cscc32)CC1
InChIInChI=1S/C16H17FN4S/c1-20-4-6-21(7-5-20)16-12-9-22-10-15(12)18-13-3-2-11(17)8-14(13)19-16/h2-3,8-10,18H,4-7H2,1H3
InChIKeyNAFTXFYNIQKFTD-UHFFFAOYSA-N
MW316.40 g/mol
LogP3.27
Rot. Bonds

About 7-fluoro-4-(4-methylpiperazin-1-yl)-10H-thieno[3,4-b][1,5]benzodiazepine

7-fluoro-4-(4-methylpiperazin-1-yl)-10H-thieno[3,4-b][1,5]benzodiazepine (PubChem CID 3045911) has the molecular formula C16H17FN4S and a molecular weight of 316.40 g/mol. Its IUPAC name is 7-fluoro-4-(4-methylpiperazin-1-yl)-10H-thieno[3,4-b][1,5]benzodiazepine.

Molecular Properties

Compound Name7-fluoro-4-(4-methylpiperazin-1-yl)-10H-thieno[3,4-b][1,5]benzodiazepine
PubChem CID3045911
Molecular FormulaC16H17FN4S
Molecular Weight316.40 g/mol
Exact Mass316.12
IUPAC Name7-fluoro-4-(4-methylpiperazin-1-yl)-10H-thieno[3,4-b][1,5]benzodiazepine
SMILESCN1CCN(C2=Nc3cc(F)ccc3Nc3cscc32)CC1
InChIInChI=1S/C16H17FN4S/c1-20-4-6-21(7-5-20)16-12-9-22-10-15(12)18-13-3-2-11(17)8-14(13)19-16/h2-3,8-10,18H,4-7H2,1H3
InChIKeyNAFTXFYNIQKFTD-UHFFFAOYSA-N
XLogP3.27
TPSA30.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-4-(4-methylpiperazin-1-yl)-10H-thieno[3,4-b][1,5]benzodiazepine?
The IUPAC name of 7-fluoro-4-(4-methylpiperazin-1-yl)-10H-thieno[3,4-b][1,5]benzodiazepine (CID 3045911) is 7-fluoro-4-(4-methylpiperazin-1-yl)-10H-thieno[3,4-b][1,5]benzodiazepine.
What is the SMILES notation for 7-fluoro-4-(4-methylpiperazin-1-yl)-10H-thieno[3,4-b][1,5]benzodiazepine?
The canonical SMILES for 7-fluoro-4-(4-methylpiperazin-1-yl)-10H-thieno[3,4-b][1,5]benzodiazepine is CN1CCN(C2=Nc3cc(F)ccc3Nc3cscc32)CC1.
What is the InChIKey of 7-fluoro-4-(4-methylpiperazin-1-yl)-10H-thieno[3,4-b][1,5]benzodiazepine?
The InChIKey is NAFTXFYNIQKFTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN4S/c1-20-4-6-21(7-5-20)16-12-9-22-10-15(12)18-13-3-2-11(17)8-14(13)19-16/h2-3,8-10,18H,4-7H2,1H3.
What are the key properties of 7-fluoro-4-(4-methylpiperazin-1-yl)-10H-thieno[3,4-b][1,5]benzodiazepine?
7-fluoro-4-(4-methylpiperazin-1-yl)-10H-thieno[3,4-b][1,5]benzodiazepine has a molecular weight of 316.40 g/mol, XLogP of 3.27, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-4-(4-methylpiperazin-1-yl)-10H-thieno[3,4-b][1,5]benzodiazepine is sourced from PubChem (CID 3045911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).