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

C25H27N3O4 — CID 18780503

IUPACN-[4-[(E)-2-(7-acetyl-9-ethyl-8-methyl-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-5-yl)ethenyl]phenyl]acetamide
SMILESCCC1c2cc3c(cc2C(/C=C/c2ccc(NC(C)=O)cc2)=NN(C(C)=O)C1C)OCO3
InChIInChI=1S/C25H27N3O4/c1-5-20-15(2)28(17(4)30)27-23(22-13-25-24(12-21(20)22)31-14-32-25)11-8-18-6-9-19(10-7-18)26-16(3)29/h6-13,15,20H,5,14H2,1-4H3,(H,26,29)/b11-8+
InChIKeyYAUQCPHHHJPBPM-DHZHZOJOSA-N
MW433.51 g/mol
LogP4.54
Rot. Bonds4

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

N-[4-[(E)-2-(7-acetyl-9-ethyl-8-methyl-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-5-yl)ethenyl]phenyl]acetamide (PubChem CID 18780503) has the molecular formula C25H27N3O4 and a molecular weight of 433.51 g/mol. Its IUPAC name is N-[4-[(E)-2-(7-acetyl-9-ethyl-8-methyl-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-5-yl)ethenyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[(E)-2-(7-acetyl-9-ethyl-8-methyl-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-5-yl)ethenyl]phenyl]acetamide
PubChem CID18780503
Molecular FormulaC25H27N3O4
Molecular Weight433.51 g/mol
Exact Mass433.20
IUPAC NameN-[4-[(E)-2-(7-acetyl-9-ethyl-8-methyl-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-5-yl)ethenyl]phenyl]acetamide
SMILESCCC1c2cc3c(cc2C(/C=C/c2ccc(NC(C)=O)cc2)=NN(C(C)=O)C1C)OCO3
InChIInChI=1S/C25H27N3O4/c1-5-20-15(2)28(17(4)30)27-23(22-13-25-24(12-21(20)22)31-14-32-25)11-8-18-6-9-19(10-7-18)26-16(3)29/h6-13,15,20H,5,14H2,1-4H3,(H,26,29)/b11-8+
InChIKeyYAUQCPHHHJPBPM-DHZHZOJOSA-N
XLogP4.54
TPSA80.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-[7-(cyclopropanecarbonyl)-8-methyl-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-5-yl]phenyl]acetamide
CID 19040712
N-[4-(7-acetyl-8-methyl-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-5-yl)phenyl]-2-methoxyacetamide
CID 3072686
1-[5-[(E)-2-(2,3-dimethoxyphenyl)ethenyl]-8-methyl-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-7-yl]ethanone
CID 18780493
N-[4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]phenyl]prop-2-enamide
CID 146600047
N-[4-(8-methyl-8,9-dihydro-5H-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-5-yl)phenyl]acetamide
CID 54281145
5-[2-(4-fluorophenyl)ethenyl]-8-propyl-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinoline;hydrochloride
CID 158516955
1-[4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]phenyl]-3-(1-methylpiperidin-4-yl)urea
CID 177382468
N-(4-acetamidophenyl)-2-(1,3-benzodioxol-5-yl)acetamide
CID 110767424
N-[3-(1,3-benzodioxol-5-yl)prop-2-enyl]acetamide
CID 169465574
N-[4-[(1,3-benzodioxol-5-ylmethylamino)methyl]phenyl]acetamide
CID 17462314
2-[(5Z)-5-[(4-acetamidophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(1,3-benzodioxol-5-yl)acetamide
CID 126167529
8-hexyl-5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinoline
CID 70124322

Frequently Asked Questions

What is the IUPAC name of N-[4-[(E)-2-(7-acetyl-9-ethyl-8-methyl-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-5-yl)ethenyl]phenyl]acetamide?
The IUPAC name of N-[4-[(E)-2-(7-acetyl-9-ethyl-8-methyl-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-5-yl)ethenyl]phenyl]acetamide (CID 18780503) is N-[4-[(E)-2-(7-acetyl-9-ethyl-8-methyl-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-5-yl)ethenyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[(E)-2-(7-acetyl-9-ethyl-8-methyl-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-5-yl)ethenyl]phenyl]acetamide?
The canonical SMILES for N-[4-[(E)-2-(7-acetyl-9-ethyl-8-methyl-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-5-yl)ethenyl]phenyl]acetamide is CCC1c2cc3c(cc2C(/C=C/c2ccc(NC(C)=O)cc2)=NN(C(C)=O)C1C)OCO3.
What is the InChIKey of N-[4-[(E)-2-(7-acetyl-9-ethyl-8-methyl-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-5-yl)ethenyl]phenyl]acetamide?
The InChIKey is YAUQCPHHHJPBPM-DHZHZOJOSA-N. The full InChI is InChI=1S/C25H27N3O4/c1-5-20-15(2)28(17(4)30)27-23(22-13-25-24(12-21(20)22)31-14-32-25)11-8-18-6-9-19(10-7-18)26-16(3)29/h6-13,15,20H,5,14H2,1-4H3,(H,26,29)/b11-8+.
What are the key properties of N-[4-[(E)-2-(7-acetyl-9-ethyl-8-methyl-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-5-yl)ethenyl]phenyl]acetamide?
N-[4-[(E)-2-(7-acetyl-9-ethyl-8-methyl-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-5-yl)ethenyl]phenyl]acetamide has a molecular weight of 433.51 g/mol, XLogP of 4.54, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(E)-2-(7-acetyl-9-ethyl-8-methyl-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-5-yl)ethenyl]phenyl]acetamide is sourced from PubChem (CID 18780503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).