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

C23H23N3O5 — CID 3072682

IUPACN-acetyl-N-[4-(7-acetyl-8-methyl-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-5-yl)phenyl]acetamide
SMILESCC(=O)N(C(C)=O)c1ccc(C2=NN(C(C)=O)C(C)Cc3cc4c(cc32)OCO4)cc1
InChIInChI=1S/C23H23N3O5/c1-13-9-18-10-21-22(31-12-30-21)11-20(18)23(24-26(13)16(4)29)17-5-7-19(8-6-17)25(14(2)27)15(3)28/h5-8,10-11,13H,9,12H2,1-4H3
InChIKeyQZRRXTLVABJLGL-UHFFFAOYSA-N
MW421.45 g/mol
LogP2.86
Rot. Bonds2

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

N-acetyl-N-[4-(7-acetyl-8-methyl-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-5-yl)phenyl]acetamide (PubChem CID 3072682) has the molecular formula C23H23N3O5 and a molecular weight of 421.45 g/mol. Its IUPAC name is N-acetyl-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-acetyl-N-[4-(7-acetyl-8-methyl-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-5-yl)phenyl]acetamide
PubChem CID3072682
Molecular FormulaC23H23N3O5
Molecular Weight421.45 g/mol
Exact Mass421.16
IUPAC NameN-acetyl-N-[4-(7-acetyl-8-methyl-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-5-yl)phenyl]acetamide
SMILESCC(=O)N(C(C)=O)c1ccc(C2=NN(C(C)=O)C(C)Cc3cc4c(cc32)OCO4)cc1
InChIInChI=1S/C23H23N3O5/c1-13-9-18-10-21-22(31-12-30-21)11-20(18)23(24-26(13)16(4)29)17-5-7-19(8-6-17)25(14(2)27)15(3)28/h5-8,10-11,13H,9,12H2,1-4H3
InChIKeyQZRRXTLVABJLGL-UHFFFAOYSA-N
XLogP2.86
TPSA88.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.45
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-acetyl-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-acetyl-N-[4-(7-acetyl-8-methyl-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-5-yl)phenyl]acetamide (CID 3072682) is N-acetyl-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-acetyl-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-acetyl-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)N(C(C)=O)c1ccc(C2=NN(C(C)=O)C(C)Cc3cc4c(cc32)OCO4)cc1.
What is the InChIKey of N-acetyl-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 QZRRXTLVABJLGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O5/c1-13-9-18-10-21-22(31-12-30-21)11-20(18)23(24-26(13)16(4)29)17-5-7-19(8-6-17)25(14(2)27)15(3)28/h5-8,10-11,13H,9,12H2,1-4H3.
What are the key properties of N-acetyl-N-[4-(7-acetyl-8-methyl-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-5-yl)phenyl]acetamide?
N-acetyl-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 421.45 g/mol, XLogP of 2.86, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-acetyl-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 3072682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).