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

C23H23N3O4 — CID 19040712

IUPACN-[4-[7-(cyclopropanecarbonyl)-8-methyl-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-5-yl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(C2=NN(C(=O)C3CC3)C(C)Cc3cc4c(cc32)OCO4)cc1
InChIInChI=1S/C23H23N3O4/c1-13-9-17-10-20-21(30-12-29-20)11-19(17)22(25-26(13)23(28)16-3-4-16)15-5-7-18(8-6-15)24-14(2)27/h5-8,10-11,13,16H,3-4,9,12H2,1-2H3,(H,24,27)
InChIKeyIULPDEJTVLDQIN-UHFFFAOYSA-N
MW405.45 g/mol
LogP3.31
Rot. Bonds3

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

N-[4-[7-(cyclopropanecarbonyl)-8-methyl-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-5-yl]phenyl]acetamide (PubChem CID 19040712) has the molecular formula C23H23N3O4 and a molecular weight of 405.45 g/mol. Its IUPAC name is N-[4-[7-(cyclopropanecarbonyl)-8-methyl-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-5-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[7-(cyclopropanecarbonyl)-8-methyl-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-5-yl]phenyl]acetamide
PubChem CID19040712
Molecular FormulaC23H23N3O4
Molecular Weight405.45 g/mol
Exact Mass405.17
IUPAC NameN-[4-[7-(cyclopropanecarbonyl)-8-methyl-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-5-yl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(C2=NN(C(=O)C3CC3)C(C)Cc3cc4c(cc32)OCO4)cc1
InChIInChI=1S/C23H23N3O4/c1-13-9-17-10-20-21(30-12-29-20)11-19(17)22(25-26(13)23(28)16-3-4-16)15-5-7-18(8-6-15)24-14(2)27/h5-8,10-11,13,16H,3-4,9,12H2,1-2H3,(H,24,27)
InChIKeyIULPDEJTVLDQIN-UHFFFAOYSA-N
XLogP3.31
TPSA80.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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-[(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-[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-[(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
(4S)-1-[4-(4-acetamidophenyl)sulfanylphenyl]-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
CID 145226670
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-[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
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
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
(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
N-[4-(8-methyl-8,9-dihydro-5H-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-5-yl)phenyl]acetamide
CID 54281145
tert-butyl (8R)-5-(2-bromo-3-methyl-4-nitrophenyl)-8-methyl-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepine-7-carboxylate
CID 69435121

Frequently Asked Questions

What is the IUPAC name of N-[4-[7-(cyclopropanecarbonyl)-8-methyl-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-5-yl]phenyl]acetamide?
The IUPAC name of N-[4-[7-(cyclopropanecarbonyl)-8-methyl-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-5-yl]phenyl]acetamide (CID 19040712) is N-[4-[7-(cyclopropanecarbonyl)-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-[4-[7-(cyclopropanecarbonyl)-8-methyl-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-5-yl]phenyl]acetamide?
The canonical SMILES for N-[4-[7-(cyclopropanecarbonyl)-8-methyl-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-5-yl]phenyl]acetamide is CC(=O)Nc1ccc(C2=NN(C(=O)C3CC3)C(C)Cc3cc4c(cc32)OCO4)cc1.
What is the InChIKey of N-[4-[7-(cyclopropanecarbonyl)-8-methyl-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-5-yl]phenyl]acetamide?
The InChIKey is IULPDEJTVLDQIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O4/c1-13-9-17-10-20-21(30-12-29-20)11-19(17)22(25-26(13)23(28)16-3-4-16)15-5-7-18(8-6-15)24-14(2)27/h5-8,10-11,13,16H,3-4,9,12H2,1-2H3,(H,24,27).
What are the key properties of N-[4-[7-(cyclopropanecarbonyl)-8-methyl-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-5-yl]phenyl]acetamide?
N-[4-[7-(cyclopropanecarbonyl)-8-methyl-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-5-yl]phenyl]acetamide has a molecular weight of 405.45 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-(cyclopropanecarbonyl)-8-methyl-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-5-yl]phenyl]acetamide is sourced from PubChem (CID 19040712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).