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

C22H24N4O4 — CID 19040694

IUPACN-[4-(7-acetyl-8-methyl-8,9-dihydro-3H-dioxolo[3,4-h][2,3]benzodiazepin-5-yl)phenyl]-2-(methylamino)acetamide
SMILESCNCC(=O)Nc1ccc(C2=NN(C(C)=O)C(C)Cc3cc4c(cc32)COO4)cc1
InChIInChI=1S/C22H24N4O4/c1-13-8-16-10-20-17(12-29-30-20)9-19(16)22(25-26(13)14(2)27)15-4-6-18(7-5-15)24-21(28)11-23-3/h4-7,9-10,13,23H,8,11-12H2,1-3H3,(H,24,28)
InChIKeyASGNIYYRTYPZQF-UHFFFAOYSA-N
MW408.46 g/mol
LogP2.21
Rot. Bonds4

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

N-[4-(7-acetyl-8-methyl-8,9-dihydro-3H-dioxolo[3,4-h][2,3]benzodiazepin-5-yl)phenyl]-2-(methylamino)acetamide (PubChem CID 19040694) has the molecular formula C22H24N4O4 and a molecular weight of 408.46 g/mol. Its IUPAC name is N-[4-(7-acetyl-8-methyl-8,9-dihydro-3H-dioxolo[3,4-h][2,3]benzodiazepin-5-yl)phenyl]-2-(methylamino)acetamide.

Molecular Properties

Compound NameN-[4-(7-acetyl-8-methyl-8,9-dihydro-3H-dioxolo[3,4-h][2,3]benzodiazepin-5-yl)phenyl]-2-(methylamino)acetamide
PubChem CID19040694
Molecular FormulaC22H24N4O4
Molecular Weight408.46 g/mol
Exact Mass408.18
IUPAC NameN-[4-(7-acetyl-8-methyl-8,9-dihydro-3H-dioxolo[3,4-h][2,3]benzodiazepin-5-yl)phenyl]-2-(methylamino)acetamide
SMILESCNCC(=O)Nc1ccc(C2=NN(C(C)=O)C(C)Cc3cc4c(cc32)COO4)cc1
InChIInChI=1S/C22H24N4O4/c1-13-8-16-10-20-17(12-29-30-20)9-19(16)22(25-26(13)14(2)27)15-4-6-18(7-5-15)24-21(28)11-23-3/h4-7,9-10,13,23H,8,11-12H2,1-3H3,(H,24,28)
InChIKeyASGNIYYRTYPZQF-UHFFFAOYSA-N
XLogP2.21
TPSA92.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-(7-acetyl-8-methyl-8,9-dihydro-3H-dioxolo[3,4-h][2,3]benzodiazepin-5-yl)phenyl]-2-(methylamino)acetamide?
The IUPAC name of N-[4-(7-acetyl-8-methyl-8,9-dihydro-3H-dioxolo[3,4-h][2,3]benzodiazepin-5-yl)phenyl]-2-(methylamino)acetamide (CID 19040694) is N-[4-(7-acetyl-8-methyl-8,9-dihydro-3H-dioxolo[3,4-h][2,3]benzodiazepin-5-yl)phenyl]-2-(methylamino)acetamide.
What is the SMILES notation for N-[4-(7-acetyl-8-methyl-8,9-dihydro-3H-dioxolo[3,4-h][2,3]benzodiazepin-5-yl)phenyl]-2-(methylamino)acetamide?
The canonical SMILES for N-[4-(7-acetyl-8-methyl-8,9-dihydro-3H-dioxolo[3,4-h][2,3]benzodiazepin-5-yl)phenyl]-2-(methylamino)acetamide is CNCC(=O)Nc1ccc(C2=NN(C(C)=O)C(C)Cc3cc4c(cc32)COO4)cc1.
What is the InChIKey of N-[4-(7-acetyl-8-methyl-8,9-dihydro-3H-dioxolo[3,4-h][2,3]benzodiazepin-5-yl)phenyl]-2-(methylamino)acetamide?
The InChIKey is ASGNIYYRTYPZQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O4/c1-13-8-16-10-20-17(12-29-30-20)9-19(16)22(25-26(13)14(2)27)15-4-6-18(7-5-15)24-21(28)11-23-3/h4-7,9-10,13,23H,8,11-12H2,1-3H3,(H,24,28).
What are the key properties of N-[4-(7-acetyl-8-methyl-8,9-dihydro-3H-dioxolo[3,4-h][2,3]benzodiazepin-5-yl)phenyl]-2-(methylamino)acetamide?
N-[4-(7-acetyl-8-methyl-8,9-dihydro-3H-dioxolo[3,4-h][2,3]benzodiazepin-5-yl)phenyl]-2-(methylamino)acetamide has a molecular weight of 408.46 g/mol, XLogP of 2.21, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(7-acetyl-8-methyl-8,9-dihydro-3H-dioxolo[3,4-h][2,3]benzodiazepin-5-yl)phenyl]-2-(methylamino)acetamide is sourced from PubChem (CID 19040694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).