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

C22H23N3O4 — CID 3072685

IUPACN-[4-(7-acetyl-8-methyl-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-5-yl)phenyl]propanamide
SMILESCCC(=O)Nc1ccc(C2=NN(C(C)=O)C(C)Cc3cc4c(cc32)OCO4)cc1
InChIInChI=1S/C22H23N3O4/c1-4-21(27)23-17-7-5-15(6-8-17)22-18-11-20-19(28-12-29-20)10-16(18)9-13(2)25(24-22)14(3)26/h5-8,10-11,13H,4,9,12H2,1-3H3,(H,23,27)
InChIKeyJLAHAVHKKNXOJO-UHFFFAOYSA-N
MW393.44 g/mol
LogP3.31
Rot. Bonds3

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

N-[4-(7-acetyl-8-methyl-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-5-yl)phenyl]propanamide (PubChem CID 3072685) has the molecular formula C22H23N3O4 and a molecular weight of 393.44 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]propanamide.

Molecular Properties

Compound NameN-[4-(7-acetyl-8-methyl-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-5-yl)phenyl]propanamide
PubChem CID3072685
Molecular FormulaC22H23N3O4
Molecular Weight393.44 g/mol
Exact Mass393.17
IUPAC NameN-[4-(7-acetyl-8-methyl-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-5-yl)phenyl]propanamide
SMILESCCC(=O)Nc1ccc(C2=NN(C(C)=O)C(C)Cc3cc4c(cc32)OCO4)cc1
InChIInChI=1S/C22H23N3O4/c1-4-21(27)23-17-7-5-15(6-8-17)22-18-11-20-19(28-12-29-20)10-16(18)9-13(2)25(24-22)14(3)26/h5-8,10-11,13H,4,9,12H2,1-3H3,(H,23,27)
InChIKeyJLAHAVHKKNXOJO-UHFFFAOYSA-N
XLogP3.31
TPSA80.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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Gyki-53655
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2-(2-(1,3-Benzodioxol-5-ylmethylene)hydrazino)N-(3-methoxyphenyl)-2-oxoacetamide
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2-[(2E)-2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-2-oxo-N-phenylacetamide
CID 9592805
8-(4-aminophenyl)-5-methyl-N-propyl-5H-[1,3]dioxolo[4,5-g]phthalazine-6-carboxamide
CID 5039877
7H-1,3-Dioxolo(4,5-h)(2,3)benzodiazepine-7-carboxamide, 5-(4-aminophenyl)-8,9-dihydro-N,8-dimethyl-, hydrochloride (1:1)
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Gyki-53405
CID 126756
N-(1,3-benzodioxol-5-ylmethyl)-4-oxo-3-phenylphthalazine-1-carboxamide
CID 2101615
N'-[3-(1,3-benzodioxol-5-yl)-1-methyl-2-propen-1-ylidene]-2-[(4-methylphenyl)amino]acetohydrazide
CID 6246081

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]propanamide?
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]propanamide (CID 3072685) is N-[4-(7-acetyl-8-methyl-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-5-yl)phenyl]propanamide.
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]propanamide?
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]propanamide is CCC(=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]propanamide?
The InChIKey is JLAHAVHKKNXOJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O4/c1-4-21(27)23-17-7-5-15(6-8-17)22-18-11-20-19(28-12-29-20)10-16(18)9-13(2)25(24-22)14(3)26/h5-8,10-11,13H,4,9,12H2,1-3H3,(H,23,27).
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]propanamide?
N-[4-(7-acetyl-8-methyl-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-5-yl)phenyl]propanamide has a molecular weight of 393.44 g/mol, XLogP of 3.31, 3 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]propanamide is sourced from PubChem (CID 3072685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).