17-benzoyl-5-methoxy-12-methyl-2-oxa-12,15-diazatetracyclo[7.5.3.01,10.03,8]heptadeca-3(8),4,6-trien-16-one

C23H24N2O4 — CID 4096279

IUPAC17-benzoyl-5-methoxy-12-methyl-2-oxa-12,15-diazatetracyclo[7.5.3.01,10.03,8]heptadeca-3(8),4,6-trien-16-one
SMILESCOc1ccc2c(c1)OC13CCN(C)CC1C2C(C(=O)c1ccccc1)C(=O)N3
InChIInChI=1S/C23H24N2O4/c1-25-11-10-23-17(13-25)19(16-9-8-15(28-2)12-18(16)29-23)20(22(27)24-23)21(26)14-6-4-3-5-7-14/h3-9,12,17,19-20H,10-11,13H2,1-2H3,(H,24,27)
InChIKeyYWRRQPCLDKTTJT-UHFFFAOYSA-N
MW392.46 g/mol
LogP2.45
Rot. Bonds3

About 17-benzoyl-5-methoxy-12-methyl-2-oxa-12,15-diazatetracyclo[7.5.3.01,10.03,8]heptadeca-3(8),4,6-trien-16-one

17-benzoyl-5-methoxy-12-methyl-2-oxa-12,15-diazatetracyclo[7.5.3.01,10.03,8]heptadeca-3(8),4,6-trien-16-one (PubChem CID 4096279) has the molecular formula C23H24N2O4 and a molecular weight of 392.46 g/mol. Its IUPAC name is 17-benzoyl-5-methoxy-12-methyl-2-oxa-12,15-diazatetracyclo[7.5.3.01,10.03,8]heptadeca-3(8),4,6-trien-16-one.

Molecular Properties

Compound Name17-benzoyl-5-methoxy-12-methyl-2-oxa-12,15-diazatetracyclo[7.5.3.01,10.03,8]heptadeca-3(8),4,6-trien-16-one
PubChem CID4096279
Molecular FormulaC23H24N2O4
Molecular Weight392.46 g/mol
Exact Mass392.17
IUPAC Name17-benzoyl-5-methoxy-12-methyl-2-oxa-12,15-diazatetracyclo[7.5.3.01,10.03,8]heptadeca-3(8),4,6-trien-16-one
SMILESCOc1ccc2c(c1)OC13CCN(C)CC1C2C(C(=O)c1ccccc1)C(=O)N3
InChIInChI=1S/C23H24N2O4/c1-25-11-10-23-17(13-25)19(16-9-8-15(28-2)12-18(16)29-23)20(22(27)24-23)21(26)14-6-4-3-5-7-14/h3-9,12,17,19-20H,10-11,13H2,1-2H3,(H,24,27)
InChIKeyYWRRQPCLDKTTJT-UHFFFAOYSA-N
XLogP2.45
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

5-methoxy-17-(2-methoxybenzoyl)-12-methyl-2-oxa-12,15-diazatetracyclo[7.5.3.01,10.03,8]heptadeca-3(8),4,6-trien-16-one
CID 4100311
(7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-(3-methoxyphenyl)methanone
CID 101388679
(3R)-8-(3-methoxybenzoyl)-3-phenyl-1,8-diazaspiro[4.5]decan-2-one
CID 97207184
N-[(6R)-4a-(3-methoxyphenyl)-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-methylbenzamide
CID 67668859
(3S)-4-(3-methoxybenzoyl)-8-methyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 95658061
(3R)-4-(3-methoxybenzoyl)-8-methyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 95658062
N-[(4aR,6R,8aS)-8-methoxy-4a-(3-methoxyphenyl)-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-methylbenzamide
CID 57261103
(3-methoxyphenyl)-(1-methylpiperidin-3-yl)methanone
CID 82389965
(4S)-7-methoxy-1'-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-amine
CID 96653094
7-methoxy-N,1'-dimethylspiro[3,4-dihydrochromene-2,4'-azepane]-4-amine
CID 114710834
(1R,10R)-6-chloro-12-methyl-2-oxa-12,15-diazatetracyclo[7.5.3.01,10.03,8]heptadeca-3(8),4,6-trien-16-one
CID 23622552
7-methoxy-N,1'-dimethylspiro[3,4-dihydrochromene-2,3'-pyrrolidine]-4-amine
CID 114710926

Frequently Asked Questions

What is the IUPAC name of 17-benzoyl-5-methoxy-12-methyl-2-oxa-12,15-diazatetracyclo[7.5.3.01,10.03,8]heptadeca-3(8),4,6-trien-16-one?
The IUPAC name of 17-benzoyl-5-methoxy-12-methyl-2-oxa-12,15-diazatetracyclo[7.5.3.01,10.03,8]heptadeca-3(8),4,6-trien-16-one (CID 4096279) is 17-benzoyl-5-methoxy-12-methyl-2-oxa-12,15-diazatetracyclo[7.5.3.01,10.03,8]heptadeca-3(8),4,6-trien-16-one.
What is the SMILES notation for 17-benzoyl-5-methoxy-12-methyl-2-oxa-12,15-diazatetracyclo[7.5.3.01,10.03,8]heptadeca-3(8),4,6-trien-16-one?
The canonical SMILES for 17-benzoyl-5-methoxy-12-methyl-2-oxa-12,15-diazatetracyclo[7.5.3.01,10.03,8]heptadeca-3(8),4,6-trien-16-one is COc1ccc2c(c1)OC13CCN(C)CC1C2C(C(=O)c1ccccc1)C(=O)N3.
What is the InChIKey of 17-benzoyl-5-methoxy-12-methyl-2-oxa-12,15-diazatetracyclo[7.5.3.01,10.03,8]heptadeca-3(8),4,6-trien-16-one?
The InChIKey is YWRRQPCLDKTTJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O4/c1-25-11-10-23-17(13-25)19(16-9-8-15(28-2)12-18(16)29-23)20(22(27)24-23)21(26)14-6-4-3-5-7-14/h3-9,12,17,19-20H,10-11,13H2,1-2H3,(H,24,27).
What are the key properties of 17-benzoyl-5-methoxy-12-methyl-2-oxa-12,15-diazatetracyclo[7.5.3.01,10.03,8]heptadeca-3(8),4,6-trien-16-one?
17-benzoyl-5-methoxy-12-methyl-2-oxa-12,15-diazatetracyclo[7.5.3.01,10.03,8]heptadeca-3(8),4,6-trien-16-one has a molecular weight of 392.46 g/mol, XLogP of 2.45, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 17-benzoyl-5-methoxy-12-methyl-2-oxa-12,15-diazatetracyclo[7.5.3.01,10.03,8]heptadeca-3(8),4,6-trien-16-one is sourced from PubChem (CID 4096279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).