(1R,9S,16S,19S)-8-acetyl-17-methyl-10-oxa-8,17,23-triazahexacyclo[12.6.2.216,19.01,9.02,7.011,21]tetracosa-2,4,6,11(21),12,14(22)-hexaene-18,24-dione

C23H21N3O4 — CID 78319286

IUPAC(1R,9S,16S,19S)-8-acetyl-17-methyl-10-oxa-8,17,23-triazahexacyclo[12.6.2.216,19.01,9.02,7.011,21]tetracosa-2,4,6,11(21),12,14(22)-hexaene-18,24-dione
SMILESCC(=O)N1c2ccccc2[C@]23C[C@@H]4NC(=O)[C@H](Cc5ccc(c2c5)O[C@H]13)N(C)C4=O
InChIInChI=1S/C23H21N3O4/c1-12(27)26-17-6-4-3-5-14(17)23-11-16-21(29)25(2)18(20(28)24-16)10-13-7-8-19(15(23)9-13)30-22(23)26/h3-9,16,18,22H,10-11H2,1-2H3,(H,24,28)/t16-,18-,22-,23+/m0/s1
InChIKeyIEKSZPYWHAWVMB-OPDBOEGZSA-N
MW403.44 g/mol
LogP1.33
Rot. Bonds

About (1R,9S,16S,19S)-8-acetyl-17-methyl-10-oxa-8,17,23-triazahexacyclo[12.6.2.216,19.01,9.02,7.011,21]tetracosa-2,4,6,11(21),12,14(22)-hexaene-18,24-dione

(1R,9S,16S,19S)-8-acetyl-17-methyl-10-oxa-8,17,23-triazahexacyclo[12.6.2.216,19.01,9.02,7.011,21]tetracosa-2,4,6,11(21),12,14(22)-hexaene-18,24-dione (PubChem CID 78319286) has the molecular formula C23H21N3O4 and a molecular weight of 403.44 g/mol. Its IUPAC name is (1R,9S,16S,19S)-8-acetyl-17-methyl-10-oxa-8,17,23-triazahexacyclo[12.6.2.216,19.01,9.02,7.011,21]tetracosa-2,4,6,11(21),12,14(22)-hexaene-18,24-dione.

Molecular Properties

Compound Name(1R,9S,16S,19S)-8-acetyl-17-methyl-10-oxa-8,17,23-triazahexacyclo[12.6.2.216,19.01,9.02,7.011,21]tetracosa-2,4,6,11(21),12,14(22)-hexaene-18,24-dione
PubChem CID78319286
Molecular FormulaC23H21N3O4
Molecular Weight403.44 g/mol
Exact Mass403.15
IUPAC Name(1R,9S,16S,19S)-8-acetyl-17-methyl-10-oxa-8,17,23-triazahexacyclo[12.6.2.216,19.01,9.02,7.011,21]tetracosa-2,4,6,11(21),12,14(22)-hexaene-18,24-dione
SMILESCC(=O)N1c2ccccc2[C@]23C[C@@H]4NC(=O)[C@H](Cc5ccc(c2c5)O[C@H]13)N(C)C4=O
InChIInChI=1S/C23H21N3O4/c1-12(27)26-17-6-4-3-5-14(17)23-11-16-21(29)25(2)18(20(28)24-16)10-13-7-8-19(15(23)9-13)30-22(23)26/h3-9,16,18,22H,10-11H2,1-2H3,(H,24,28)/t16-,18-,22-,23+/m0/s1
InChIKeyIEKSZPYWHAWVMB-OPDBOEGZSA-N
XLogP1.33
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1R,9S,16S,19S)-8-acetyl-17-methyl-10-oxa-8,17,23-triazahexacyclo[12.6.2.216,19.01,9.02,7.011,21]tetracosa-2,4,6,11(21),12,14(22)-hexaene-18,24-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(1R,4S,7R,9S)-16-acetyl-4-(2-methylpropyl)-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl] acetate
CID 122224247
1-[(4aS,9bS)-9b-methyl-3,4a-dihydro-2H-[1,4]dioxino[2,3-b]indol-5-yl]ethanone
CID 162409775
(1S,4S,7R,9R)-16-acetyl-4-methyl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione
CID 100920211
1-(8b-hydroxy-2-sulfanylidene-3,3a-dihydro-1H-imidazo[4,5-b]indol-4-yl)ethanone
CID 10490840
[(1S,10S,11S,16R)-8-methyl-9-oxo-8-azatetracyclo[8.6.0.02,7.011,16]hexadeca-2,4,6-trien-1-yl] acetate
CID 102059069
1-(4a-ethyl-2,3,4,9a-tetrahydro-1H-carbazol-9-yl)ethanone
CID 5232306
(1S,3Z,6S)-7-methyl-7,9-diazabicyclo[4.2.2]dec-3-ene-8,10-dione
CID 59686819
1-[(3R,4aR,9aR)-3,9,9-trimethyl-1,2,3,4,4a,9a-hexahydroacridin-10-yl]ethanone
CID 794004
1-(3-acetyl-18-hydroxy-3,13-diazapentacyclo[12.3.1.02,10.04,9.010,15]octadeca-4,6,8-trien-13-yl)ethanone
CID 12868133
(1S,4S,7S,9S)-16-acetyl-4-(1H-indol-3-ylmethyl)-9-(2-methylbut-3-en-2-yl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione
CID 101497170
(9R)-19-tert-butyl-16-methyl-17-oxo-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaene-22-carboxylic acid
CID 160717020
(2S,3S)-2-methyl-1-propanoylspiro[2H-indole-3,2'-3H-indene]-1'-one
CID 172635621

Frequently Asked Questions

What is the IUPAC name of (1R,9S,16S,19S)-8-acetyl-17-methyl-10-oxa-8,17,23-triazahexacyclo[12.6.2.216,19.01,9.02,7.011,21]tetracosa-2,4,6,11(21),12,14(22)-hexaene-18,24-dione?
The IUPAC name of (1R,9S,16S,19S)-8-acetyl-17-methyl-10-oxa-8,17,23-triazahexacyclo[12.6.2.216,19.01,9.02,7.011,21]tetracosa-2,4,6,11(21),12,14(22)-hexaene-18,24-dione (CID 78319286) is (1R,9S,16S,19S)-8-acetyl-17-methyl-10-oxa-8,17,23-triazahexacyclo[12.6.2.216,19.01,9.02,7.011,21]tetracosa-2,4,6,11(21),12,14(22)-hexaene-18,24-dione.
What is the SMILES notation for (1R,9S,16S,19S)-8-acetyl-17-methyl-10-oxa-8,17,23-triazahexacyclo[12.6.2.216,19.01,9.02,7.011,21]tetracosa-2,4,6,11(21),12,14(22)-hexaene-18,24-dione?
The canonical SMILES for (1R,9S,16S,19S)-8-acetyl-17-methyl-10-oxa-8,17,23-triazahexacyclo[12.6.2.216,19.01,9.02,7.011,21]tetracosa-2,4,6,11(21),12,14(22)-hexaene-18,24-dione is CC(=O)N1c2ccccc2[C@]23C[C@@H]4NC(=O)[C@H](Cc5ccc(c2c5)O[C@H]13)N(C)C4=O.
What is the InChIKey of (1R,9S,16S,19S)-8-acetyl-17-methyl-10-oxa-8,17,23-triazahexacyclo[12.6.2.216,19.01,9.02,7.011,21]tetracosa-2,4,6,11(21),12,14(22)-hexaene-18,24-dione?
The InChIKey is IEKSZPYWHAWVMB-OPDBOEGZSA-N. The full InChI is InChI=1S/C23H21N3O4/c1-12(27)26-17-6-4-3-5-14(17)23-11-16-21(29)25(2)18(20(28)24-16)10-13-7-8-19(15(23)9-13)30-22(23)26/h3-9,16,18,22H,10-11H2,1-2H3,(H,24,28)/t16-,18-,22-,23+/m0/s1.
What are the key properties of (1R,9S,16S,19S)-8-acetyl-17-methyl-10-oxa-8,17,23-triazahexacyclo[12.6.2.216,19.01,9.02,7.011,21]tetracosa-2,4,6,11(21),12,14(22)-hexaene-18,24-dione?
(1R,9S,16S,19S)-8-acetyl-17-methyl-10-oxa-8,17,23-triazahexacyclo[12.6.2.216,19.01,9.02,7.011,21]tetracosa-2,4,6,11(21),12,14(22)-hexaene-18,24-dione has a molecular weight of 403.44 g/mol, XLogP of 1.33, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S,16S,19S)-8-acetyl-17-methyl-10-oxa-8,17,23-triazahexacyclo[12.6.2.216,19.01,9.02,7.011,21]tetracosa-2,4,6,11(21),12,14(22)-hexaene-18,24-dione is sourced from PubChem (CID 78319286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).