10-(2-ethyl-2,7-diazaspiro[3.4]octane-7-carbonyl)-1-methyl-5H-thieno[3,4-b][1,5]benzodiazepin-4-one

C21H24N4O2S — CID 15107520

IUPAC10-(2-ethyl-2,7-diazaspiro[3.4]octane-7-carbonyl)-1-methyl-5H-thieno[3,4-b][1,5]benzodiazepin-4-one
SMILESCCN1CC2(CCN(C(=O)N3c4ccccc4NC(=O)c4csc(C)c43)C2)C1
InChIInChI=1S/C21H24N4O2S/c1-3-23-11-21(12-23)8-9-24(13-21)20(27)25-17-7-5-4-6-16(17)22-19(26)15-10-28-14(2)18(15)25/h4-7,10H,3,8-9,11-13H2,1-2H3,(H,22,26)
InChIKeyRBJOFOVZQBBEHG-UHFFFAOYSA-N
MW396.52 g/mol
LogP3.91
Rot. Bonds1

About 10-(2-ethyl-2,7-diazaspiro[3.4]octane-7-carbonyl)-1-methyl-5H-thieno[3,4-b][1,5]benzodiazepin-4-one

10-(2-ethyl-2,7-diazaspiro[3.4]octane-7-carbonyl)-1-methyl-5H-thieno[3,4-b][1,5]benzodiazepin-4-one (PubChem CID 15107520) has the molecular formula C21H24N4O2S and a molecular weight of 396.52 g/mol. Its IUPAC name is 10-(2-ethyl-2,7-diazaspiro[3.4]octane-7-carbonyl)-1-methyl-5H-thieno[3,4-b][1,5]benzodiazepin-4-one.

Molecular Properties

Compound Name10-(2-ethyl-2,7-diazaspiro[3.4]octane-7-carbonyl)-1-methyl-5H-thieno[3,4-b][1,5]benzodiazepin-4-one
PubChem CID15107520
Molecular FormulaC21H24N4O2S
Molecular Weight396.52 g/mol
Exact Mass396.16
IUPAC Name10-(2-ethyl-2,7-diazaspiro[3.4]octane-7-carbonyl)-1-methyl-5H-thieno[3,4-b][1,5]benzodiazepin-4-one
SMILESCCN1CC2(CCN(C(=O)N3c4ccccc4NC(=O)c4csc(C)c43)C2)C1
InChIInChI=1S/C21H24N4O2S/c1-3-23-11-21(12-23)8-9-24(13-21)20(27)25-17-7-5-4-6-16(17)22-19(26)15-10-28-14(2)18(15)25/h4-7,10H,3,8-9,11-13H2,1-2H3,(H,22,26)
InChIKeyRBJOFOVZQBBEHG-UHFFFAOYSA-N
XLogP3.91
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.52
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

11-(7-ethyl-2,7-diazaspiro[4.4]nonane-2-carbonyl)-6H-pyrido[3,2-c][1,5]benzodiazepin-5-one
CID 15107509
1-methyl-10-[2-(4-methylpiperazin-1-yl)acetyl]-5H-thieno[3,4-b][1,5]benzodiazepin-4-one dichloride
CID 51371251
10-(2-chloroacetyl)-1-methyl-5H-thieno[3,4-b][1,5]benzodiazepin-4-one
CID 19804218
10-[2-[2-[2-(diethylamino)ethoxy]ethyl]piperidine-1-carbonyl]-1-methyl-5H-thieno[3,4-b][1,5]benzodiazepin-4-one
CID 15057347
8-chloro-11-(2-methyl-2,6-diazaspiro[3.4]octane-6-carbonyl)-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one
CID 15107501
10-(2-chloroacetyl)-1-methyl-5H-thieno[3,4-b][1]benzazepin-4-one
CID 151180271
11-[6-(4-methylpiperazin-1-yl)hexanoyl]-5H-benzo[b][1,4]benzodiazepin-6-one;hydrate;hydrochloride
CID 110168887
8-chloro-11-(7-methyl-2,7-diazaspiro[4.4]nonane-2-carbonyl)-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one
CID 15107469
(11Z)-11-[2-(4-ethylpiperazin-1-yl)-2-oxoethylidene]-5H-benzo[c][1]benzazepin-6-one
CID 13090345
1,3-dimethyl-10-[3-(4-piperidin-1-ylbutyl)piperidine-1-carbonyl]-5H-pyrrolo[2,3-c][1,5]benzodiazepin-4-one
CID 23048779
10-[3-(dibutylamino)propanoyl]-5H-thieno[3,4-b][1,5]benzodiazepin-4-one
CID 20503779
1,3-diethyl-10-[2-(4-methylpiperazin-1-yl)acetyl]-5H-pyrrolo[2,3-c][1,5]benzodiazepin-4-one
CID 20515481

Frequently Asked Questions

What is the IUPAC name of 10-(2-ethyl-2,7-diazaspiro[3.4]octane-7-carbonyl)-1-methyl-5H-thieno[3,4-b][1,5]benzodiazepin-4-one?
The IUPAC name of 10-(2-ethyl-2,7-diazaspiro[3.4]octane-7-carbonyl)-1-methyl-5H-thieno[3,4-b][1,5]benzodiazepin-4-one (CID 15107520) is 10-(2-ethyl-2,7-diazaspiro[3.4]octane-7-carbonyl)-1-methyl-5H-thieno[3,4-b][1,5]benzodiazepin-4-one.
What is the SMILES notation for 10-(2-ethyl-2,7-diazaspiro[3.4]octane-7-carbonyl)-1-methyl-5H-thieno[3,4-b][1,5]benzodiazepin-4-one?
The canonical SMILES for 10-(2-ethyl-2,7-diazaspiro[3.4]octane-7-carbonyl)-1-methyl-5H-thieno[3,4-b][1,5]benzodiazepin-4-one is CCN1CC2(CCN(C(=O)N3c4ccccc4NC(=O)c4csc(C)c43)C2)C1.
What is the InChIKey of 10-(2-ethyl-2,7-diazaspiro[3.4]octane-7-carbonyl)-1-methyl-5H-thieno[3,4-b][1,5]benzodiazepin-4-one?
The InChIKey is RBJOFOVZQBBEHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O2S/c1-3-23-11-21(12-23)8-9-24(13-21)20(27)25-17-7-5-4-6-16(17)22-19(26)15-10-28-14(2)18(15)25/h4-7,10H,3,8-9,11-13H2,1-2H3,(H,22,26).
What are the key properties of 10-(2-ethyl-2,7-diazaspiro[3.4]octane-7-carbonyl)-1-methyl-5H-thieno[3,4-b][1,5]benzodiazepin-4-one?
10-(2-ethyl-2,7-diazaspiro[3.4]octane-7-carbonyl)-1-methyl-5H-thieno[3,4-b][1,5]benzodiazepin-4-one has a molecular weight of 396.52 g/mol, XLogP of 3.91, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(2-ethyl-2,7-diazaspiro[3.4]octane-7-carbonyl)-1-methyl-5H-thieno[3,4-b][1,5]benzodiazepin-4-one is sourced from PubChem (CID 15107520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).