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

C22H23N3O5 — CID 3072686

IUPACN-[4-(7-acetyl-8-methyl-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-5-yl)phenyl]-2-methoxyacetamide
SMILESCOCC(=O)Nc1ccc(C2=NN(C(C)=O)C(C)Cc3cc4c(cc32)OCO4)cc1
InChIInChI=1S/C22H23N3O5/c1-13-8-16-9-19-20(30-12-29-19)10-18(16)22(24-25(13)14(2)26)15-4-6-17(7-5-15)23-21(27)11-28-3/h4-7,9-10,13H,8,11-12H2,1-3H3,(H,23,27)
InChIKeyQCXGBQVOPCRLKK-UHFFFAOYSA-N
MW409.44 g/mol
LogP2.55
Rot. Bonds4

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

N-[4-(7-acetyl-8-methyl-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-5-yl)phenyl]-2-methoxyacetamide (PubChem CID 3072686) has the molecular formula C22H23N3O5 and a molecular weight of 409.44 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]-2-methoxyacetamide.

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-methoxyacetamide
PubChem CID3072686
Molecular FormulaC22H23N3O5
Molecular Weight409.44 g/mol
Exact Mass409.16
IUPAC NameN-[4-(7-acetyl-8-methyl-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-5-yl)phenyl]-2-methoxyacetamide
SMILESCOCC(=O)Nc1ccc(C2=NN(C(C)=O)C(C)Cc3cc4c(cc32)OCO4)cc1
InChIInChI=1S/C22H23N3O5/c1-13-8-16-9-19-20(30-12-29-19)10-18(16)22(24-25(13)14(2)26)15-4-6-17(7-5-15)23-21(27)11-28-3/h4-7,9-10,13H,8,11-12H2,1-3H3,(H,23,27)
InChIKeyQCXGBQVOPCRLKK-UHFFFAOYSA-N
XLogP2.55
TPSA89.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(8S)-5-(4-aminophenyl)-8-methyl-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-7-yl]ethanone
CID 15759977
N-[4-[7-(cyclopropanecarbonyl)-8-methyl-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-5-yl]phenyl]acetamide
CID 19040712
1-[5-(4-aminophenyl)-8-methyl-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-7-yl]ethanone;4-(8-methyl-8,9-dihydro-7H-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-5-yl)aniline;4-(8-methyl-9H-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-5-yl)aniline
CID 158080627
1-[(8R)-8-methyl-5-(3-methyl-4-nitrophenyl)-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-7-yl]propan-1-one
CID 68938786
N-[4-[3-(3-iminobutanoyl)-7,8-dimethoxy-4-methyl-4,5-dihydro-2,3-benzodiazepin-1-yl]phenyl]-2-morpholin-4-ylacetamide
CID 123529983
N-[[(8R)-8-methyl-5-(4-nitrophenyl)-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepine-7-carbothioyl]amino]formamide
CID 87833199
N-[4-[3-(2,5-dihydro-1,2,4-oxadiazol-3-yl)-7,8-dimethoxy-4-methyl-4,5-dihydro-2,3-benzodiazepin-1-yl]phenyl]acetamide
CID 90713266
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-[2-methyl-4-[8-methyl-7-(5-methyl-1,3,4-thiadiazol-2-yl)-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-5-yl]phenyl]acetamide
CID 22565456
(4S)-7,8-dimethoxy-N,4-dimethyl-1-[4-[(1-methylpiperidine-4-carbonyl)amino]phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
CID 86581348
2-(dimethylamino)-N-[4-(8-methyl-9H-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-5-yl)phenyl]acetamide
CID 19974050
8-acetamido-1-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
CID 118237409

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-methoxyacetamide?
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-methoxyacetamide (CID 3072686) is N-[4-(7-acetyl-8-methyl-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-5-yl)phenyl]-2-methoxyacetamide.
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-methoxyacetamide?
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-methoxyacetamide is COCC(=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]-2-methoxyacetamide?
The InChIKey is QCXGBQVOPCRLKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O5/c1-13-8-16-9-19-20(30-12-29-19)10-18(16)22(24-25(13)14(2)26)15-4-6-17(7-5-15)23-21(27)11-28-3/h4-7,9-10,13H,8,11-12H2,1-3H3,(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]-2-methoxyacetamide?
N-[4-(7-acetyl-8-methyl-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-5-yl)phenyl]-2-methoxyacetamide has a molecular weight of 409.44 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 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-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-5-yl)phenyl]-2-methoxyacetamide is sourced from PubChem (CID 3072686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).