3-[4-(2-ethyl-7-fluoro-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-yl]propan-1-ol

C20H25FN4OS — CID 135746673

IUPAC3-[4-(2-ethyl-7-fluoro-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-yl]propan-1-ol
SMILESCCc1cc2c(s1)Nc1ccc(F)cc1N=C2N1CCN(CCCO)CC1
InChIInChI=1S/C20H25FN4OS/c1-2-15-13-16-19(25-9-7-24(8-10-25)6-3-11-26)22-18-12-14(21)4-5-17(18)23-20(16)27-15/h4-5,12-13,23,26H,2-3,6-11H2,1H3
InChIKeyGDKWMLFILUCMEI-UHFFFAOYSA-N
MW388.51 g/mol
LogP3.58
Rot. Bonds4

About 3-[4-(2-ethyl-7-fluoro-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-yl]propan-1-ol

3-[4-(2-ethyl-7-fluoro-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-yl]propan-1-ol (PubChem CID 135746673) has the molecular formula C20H25FN4OS and a molecular weight of 388.51 g/mol. Its IUPAC name is 3-[4-(2-ethyl-7-fluoro-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-yl]propan-1-ol.

Molecular Properties

Compound Name3-[4-(2-ethyl-7-fluoro-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-yl]propan-1-ol
PubChem CID135746673
Molecular FormulaC20H25FN4OS
Molecular Weight388.51 g/mol
Exact Mass388.17
IUPAC Name3-[4-(2-ethyl-7-fluoro-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-yl]propan-1-ol
SMILESCCc1cc2c(s1)Nc1ccc(F)cc1N=C2N1CCN(CCCO)CC1
InChIInChI=1S/C20H25FN4OS/c1-2-15-13-16-19(25-9-7-24(8-10-25)6-3-11-26)22-18-12-14(21)4-5-17(18)23-20(16)27-15/h4-5,12-13,23,26H,2-3,6-11H2,1H3
InChIKeyGDKWMLFILUCMEI-UHFFFAOYSA-N
XLogP3.58
TPSA51.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-ethyl-7-fluoro-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-yl]propan-1-ol?
The IUPAC name of 3-[4-(2-ethyl-7-fluoro-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-yl]propan-1-ol (CID 135746673) is 3-[4-(2-ethyl-7-fluoro-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-yl]propan-1-ol.
What is the SMILES notation for 3-[4-(2-ethyl-7-fluoro-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-yl]propan-1-ol?
The canonical SMILES for 3-[4-(2-ethyl-7-fluoro-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-yl]propan-1-ol is CCc1cc2c(s1)Nc1ccc(F)cc1N=C2N1CCN(CCCO)CC1.
What is the InChIKey of 3-[4-(2-ethyl-7-fluoro-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-yl]propan-1-ol?
The InChIKey is GDKWMLFILUCMEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN4OS/c1-2-15-13-16-19(25-9-7-24(8-10-25)6-3-11-26)22-18-12-14(21)4-5-17(18)23-20(16)27-15/h4-5,12-13,23,26H,2-3,6-11H2,1H3.
What are the key properties of 3-[4-(2-ethyl-7-fluoro-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-yl]propan-1-ol?
3-[4-(2-ethyl-7-fluoro-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-yl]propan-1-ol has a molecular weight of 388.51 g/mol, XLogP of 3.58, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-ethyl-7-fluoro-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-yl]propan-1-ol is sourced from PubChem (CID 135746673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).