N-butan-2-yl-2-(7,8-dimethyl-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl)acetamide

C20H27N3O2 — CID 53060771

IUPACN-butan-2-yl-2-(7,8-dimethyl-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl)acetamide
SMILESCCC(C)NC(=O)CN1C(=O)C2CCCC2=Nc2cc(C)c(C)cc21
InChIInChI=1S/C20H27N3O2/c1-5-14(4)21-19(24)11-23-18-10-13(3)12(2)9-17(18)22-16-8-6-7-15(16)20(23)25/h9-10,14-15H,5-8,11H2,1-4H3,(H,21,24)
InChIKeyIRZUQBCDETWVII-UHFFFAOYSA-N
MW341.46 g/mol
LogP3.44
Rot. Bonds4

About N-butan-2-yl-2-(7,8-dimethyl-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl)acetamide

N-butan-2-yl-2-(7,8-dimethyl-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl)acetamide (PubChem CID 53060771) has the molecular formula C20H27N3O2 and a molecular weight of 341.46 g/mol. Its IUPAC name is N-butan-2-yl-2-(7,8-dimethyl-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl)acetamide.

Molecular Properties

Compound NameN-butan-2-yl-2-(7,8-dimethyl-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl)acetamide
PubChem CID53060771
Molecular FormulaC20H27N3O2
Molecular Weight341.46 g/mol
Exact Mass341.21
IUPAC NameN-butan-2-yl-2-(7,8-dimethyl-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl)acetamide
SMILESCCC(C)NC(=O)CN1C(=O)C2CCCC2=Nc2cc(C)c(C)cc21
InChIInChI=1S/C20H27N3O2/c1-5-14(4)21-19(24)11-23-18-10-13(3)12(2)9-17(18)22-16-8-6-7-15(16)20(23)25/h9-10,14-15H,5-8,11H2,1-4H3,(H,21,24)
InChIKeyIRZUQBCDETWVII-UHFFFAOYSA-N
XLogP3.44
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.46
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-2-(7,8-dimethyl-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl)acetamide?
The IUPAC name of N-butan-2-yl-2-(7,8-dimethyl-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl)acetamide (CID 53060771) is N-butan-2-yl-2-(7,8-dimethyl-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl)acetamide.
What is the SMILES notation for N-butan-2-yl-2-(7,8-dimethyl-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl)acetamide?
The canonical SMILES for N-butan-2-yl-2-(7,8-dimethyl-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl)acetamide is CCC(C)NC(=O)CN1C(=O)C2CCCC2=Nc2cc(C)c(C)cc21.
What is the InChIKey of N-butan-2-yl-2-(7,8-dimethyl-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl)acetamide?
The InChIKey is IRZUQBCDETWVII-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O2/c1-5-14(4)21-19(24)11-23-18-10-13(3)12(2)9-17(18)22-16-8-6-7-15(16)20(23)25/h9-10,14-15H,5-8,11H2,1-4H3,(H,21,24).
What are the key properties of N-butan-2-yl-2-(7,8-dimethyl-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl)acetamide?
N-butan-2-yl-2-(7,8-dimethyl-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl)acetamide has a molecular weight of 341.46 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-2-(7,8-dimethyl-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl)acetamide is sourced from PubChem (CID 53060771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).