8-fluoro-4-[(3S)-3-(2-methoxyethyl)piperazin-1-yl]-2-methyl-10H-thieno[2,3-b][1,5]benzodiazepine

C19H23FN4OS — CID 10317297

IUPAC8-fluoro-4-[(3S)-3-(2-methoxyethyl)piperazin-1-yl]-2-methyl-10H-thieno[2,3-b][1,5]benzodiazepine
SMILESCOCC[C@H]1CN(C2=Nc3ccc(F)cc3Nc3sc(C)cc32)CCN1
InChIInChI=1S/C19H23FN4OS/c1-12-9-15-18(24-7-6-21-14(11-24)5-8-25-2)22-16-4-3-13(20)10-17(16)23-19(15)26-12/h3-4,9-10,14,21,23H,5-8,11H2,1-2H3/t14-/m0/s1
InChIKeyREICEDIRYYGQAQ-AWEZNQCLSA-N
MW374.49 g/mol
LogP3.64
Rot. Bonds3

About 8-fluoro-4-[(3S)-3-(2-methoxyethyl)piperazin-1-yl]-2-methyl-10H-thieno[2,3-b][1,5]benzodiazepine

8-fluoro-4-[(3S)-3-(2-methoxyethyl)piperazin-1-yl]-2-methyl-10H-thieno[2,3-b][1,5]benzodiazepine (PubChem CID 10317297) has the molecular formula C19H23FN4OS and a molecular weight of 374.49 g/mol. Its IUPAC name is 8-fluoro-4-[(3S)-3-(2-methoxyethyl)piperazin-1-yl]-2-methyl-10H-thieno[2,3-b][1,5]benzodiazepine.

Molecular Properties

Compound Name8-fluoro-4-[(3S)-3-(2-methoxyethyl)piperazin-1-yl]-2-methyl-10H-thieno[2,3-b][1,5]benzodiazepine
PubChem CID10317297
Molecular FormulaC19H23FN4OS
Molecular Weight374.49 g/mol
Exact Mass374.16
IUPAC Name8-fluoro-4-[(3S)-3-(2-methoxyethyl)piperazin-1-yl]-2-methyl-10H-thieno[2,3-b][1,5]benzodiazepine
SMILESCOCC[C@H]1CN(C2=Nc3ccc(F)cc3Nc3sc(C)cc32)CCN1
InChIInChI=1S/C19H23FN4OS/c1-12-9-15-18(24-7-6-21-14(11-24)5-8-25-2)22-16-4-3-13(20)10-17(16)23-19(15)26-12/h3-4,9-10,14,21,23H,5-8,11H2,1-2H3/t14-/m0/s1
InChIKeyREICEDIRYYGQAQ-AWEZNQCLSA-N
XLogP3.64
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.49
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-fluoro-4-[(3S)-3-(2-methoxyethyl)piperazin-1-yl]-2-methyl-10H-thieno[2,3-b][1,5]benzodiazepine?
The IUPAC name of 8-fluoro-4-[(3S)-3-(2-methoxyethyl)piperazin-1-yl]-2-methyl-10H-thieno[2,3-b][1,5]benzodiazepine (CID 10317297) is 8-fluoro-4-[(3S)-3-(2-methoxyethyl)piperazin-1-yl]-2-methyl-10H-thieno[2,3-b][1,5]benzodiazepine.
What is the SMILES notation for 8-fluoro-4-[(3S)-3-(2-methoxyethyl)piperazin-1-yl]-2-methyl-10H-thieno[2,3-b][1,5]benzodiazepine?
The canonical SMILES for 8-fluoro-4-[(3S)-3-(2-methoxyethyl)piperazin-1-yl]-2-methyl-10H-thieno[2,3-b][1,5]benzodiazepine is COCC[C@H]1CN(C2=Nc3ccc(F)cc3Nc3sc(C)cc32)CCN1.
What is the InChIKey of 8-fluoro-4-[(3S)-3-(2-methoxyethyl)piperazin-1-yl]-2-methyl-10H-thieno[2,3-b][1,5]benzodiazepine?
The InChIKey is REICEDIRYYGQAQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H23FN4OS/c1-12-9-15-18(24-7-6-21-14(11-24)5-8-25-2)22-16-4-3-13(20)10-17(16)23-19(15)26-12/h3-4,9-10,14,21,23H,5-8,11H2,1-2H3/t14-/m0/s1.
What are the key properties of 8-fluoro-4-[(3S)-3-(2-methoxyethyl)piperazin-1-yl]-2-methyl-10H-thieno[2,3-b][1,5]benzodiazepine?
8-fluoro-4-[(3S)-3-(2-methoxyethyl)piperazin-1-yl]-2-methyl-10H-thieno[2,3-b][1,5]benzodiazepine has a molecular weight of 374.49 g/mol, XLogP of 3.64, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-4-[(3S)-3-(2-methoxyethyl)piperazin-1-yl]-2-methyl-10H-thieno[2,3-b][1,5]benzodiazepine is sourced from PubChem (CID 10317297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).