N-[4-(7-acetyl-8-methyl-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-5-yl)phenyl]acetamide

C21H21N3O4 — CID 3072691

IUPACN-[4-(7-acetyl-8-methyl-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-5-yl)phenyl]acetamide
SMILESCC(=O)Nc1ccc(C2=NN(C(C)=O)C(C)Cc3cc4c(cc32)OCO4)cc1
InChIInChI=1S/C21H21N3O4/c1-12-8-16-9-19-20(28-11-27-19)10-18(16)21(23-24(12)14(3)26)15-4-6-17(7-5-15)22-13(2)25/h4-7,9-10,12H,8,11H2,1-3H3,(H,22,25)
InChIKeyRNJAHAXIBIIAHU-UHFFFAOYSA-N
MW379.42 g/mol
LogP2.92
Rot. Bonds2

About N-[4-(7-acetyl-8-methyl-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-5-yl)phenyl]acetamide

N-[4-(7-acetyl-8-methyl-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-5-yl)phenyl]acetamide (PubChem CID 3072691) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is N-[4-(7-acetyl-8-methyl-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-5-yl)phenyl]acetamide.

Molecular Properties

Compound NameN-[4-(7-acetyl-8-methyl-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-5-yl)phenyl]acetamide
PubChem CID3072691
Molecular FormulaC21H21N3O4
Molecular Weight379.42 g/mol
Exact Mass379.15
IUPAC NameN-[4-(7-acetyl-8-methyl-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-5-yl)phenyl]acetamide
SMILESCC(=O)Nc1ccc(C2=NN(C(C)=O)C(C)Cc3cc4c(cc32)OCO4)cc1
InChIInChI=1S/C21H21N3O4/c1-12-8-16-9-19-20(28-11-27-19)10-18(16)21(23-24(12)14(3)26)15-4-6-17(7-5-15)22-13(2)25/h4-7,9-10,12H,8,11H2,1-3H3,(H,22,25)
InChIKeyRNJAHAXIBIIAHU-UHFFFAOYSA-N
XLogP2.92
TPSA80.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[4-(7-acetyl-8-methyl-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-5-yl)phenyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-(7-acetyl-8-methyl-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-5-yl)phenyl]acetamide?
The IUPAC name of N-[4-(7-acetyl-8-methyl-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-5-yl)phenyl]acetamide (CID 3072691) is N-[4-(7-acetyl-8-methyl-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-5-yl)phenyl]acetamide.
What is the SMILES notation for N-[4-(7-acetyl-8-methyl-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-5-yl)phenyl]acetamide?
The canonical SMILES for N-[4-(7-acetyl-8-methyl-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-5-yl)phenyl]acetamide is CC(=O)Nc1ccc(C2=NN(C(C)=O)C(C)Cc3cc4c(cc32)OCO4)cc1.
What is the InChIKey of N-[4-(7-acetyl-8-methyl-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-5-yl)phenyl]acetamide?
The InChIKey is RNJAHAXIBIIAHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4/c1-12-8-16-9-19-20(28-11-27-19)10-18(16)21(23-24(12)14(3)26)15-4-6-17(7-5-15)22-13(2)25/h4-7,9-10,12H,8,11H2,1-3H3,(H,22,25).
What are the key properties of N-[4-(7-acetyl-8-methyl-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-5-yl)phenyl]acetamide?
N-[4-(7-acetyl-8-methyl-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-5-yl)phenyl]acetamide has a molecular weight of 379.42 g/mol, XLogP of 2.92, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(7-acetyl-8-methyl-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-5-yl)phenyl]acetamide is sourced from PubChem (CID 3072691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).