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

C21H18F3N3O4 — CID 3072687

IUPACN-[4-(7-acetyl-8-methyl-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-5-yl)phenyl]-2,2,2-trifluoroacetamide
SMILESCC(=O)N1N=C(c2ccc(NC(=O)C(F)(F)F)cc2)c2cc3c(cc2CC1C)OCO3
InChIInChI=1S/C21H18F3N3O4/c1-11-7-14-8-17-18(31-10-30-17)9-16(14)19(26-27(11)12(2)28)13-3-5-15(6-4-13)25-20(29)21(22,23)24/h3-6,8-9,11H,7,10H2,1-2H3,(H,25,29)
InChIKeyAKIXUHGYYKCAAZ-UHFFFAOYSA-N
MW433.39 g/mol
LogP3.46
Rot. Bonds2

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

N-[4-(7-acetyl-8-methyl-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-5-yl)phenyl]-2,2,2-trifluoroacetamide (PubChem CID 3072687) has the molecular formula C21H18F3N3O4 and a molecular weight of 433.39 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]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[4-(7-acetyl-8-methyl-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-5-yl)phenyl]-2,2,2-trifluoroacetamide
PubChem CID3072687
Molecular FormulaC21H18F3N3O4
Molecular Weight433.39 g/mol
Exact Mass433.12
IUPAC NameN-[4-(7-acetyl-8-methyl-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-5-yl)phenyl]-2,2,2-trifluoroacetamide
SMILESCC(=O)N1N=C(c2ccc(NC(=O)C(F)(F)F)cc2)c2cc3c(cc2CC1C)OCO3
InChIInChI=1S/C21H18F3N3O4/c1-11-7-14-8-17-18(31-10-30-17)9-16(14)19(26-27(11)12(2)28)13-3-5-15(6-4-13)25-20(29)21(22,23)24/h3-6,8-9,11H,7,10H2,1-2H3,(H,25,29)
InChIKeyAKIXUHGYYKCAAZ-UHFFFAOYSA-N
XLogP3.46
TPSA80.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.39
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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]-2,2,2-trifluoroacetamide?
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]-2,2,2-trifluoroacetamide (CID 3072687) is N-[4-(7-acetyl-8-methyl-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-5-yl)phenyl]-2,2,2-trifluoroacetamide.
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]-2,2,2-trifluoroacetamide?
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]-2,2,2-trifluoroacetamide is CC(=O)N1N=C(c2ccc(NC(=O)C(F)(F)F)cc2)c2cc3c(cc2CC1C)OCO3.
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]-2,2,2-trifluoroacetamide?
The InChIKey is AKIXUHGYYKCAAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N3O4/c1-11-7-14-8-17-18(31-10-30-17)9-16(14)19(26-27(11)12(2)28)13-3-5-15(6-4-13)25-20(29)21(22,23)24/h3-6,8-9,11H,7,10H2,1-2H3,(H,25,29).
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]-2,2,2-trifluoroacetamide?
N-[4-(7-acetyl-8-methyl-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-5-yl)phenyl]-2,2,2-trifluoroacetamide has a molecular weight of 433.39 g/mol, XLogP of 3.46, 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]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 3072687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).