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

C20H24N2O3 — CID 12868133

IUPAC1-(3-acetyl-18-hydroxy-3,13-diazapentacyclo[12.3.1.02,10.04,9.010,15]octadeca-4,6,8-trien-13-yl)ethanone
SMILESCC(=O)N1CCC23c4ccccc4N(C(C)=O)C2C2CCC3C1C2O
InChIInChI=1S/C20H24N2O3/c1-11(23)21-10-9-20-14-5-3-4-6-16(14)22(12(2)24)19(20)13-7-8-15(20)17(21)18(13)25/h3-6,13,15,17-19,25H,7-10H2,1-2H3
InChIKeyNAJFRRJWEPSTCK-UHFFFAOYSA-N
MW340.42 g/mol
LogP1.68
Rot. Bonds

About 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

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 (PubChem CID 12868133) has the molecular formula C20H24N2O3 and a molecular weight of 340.42 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-(3-acetyl-18-hydroxy-3,13-diazapentacyclo[12.3.1.02,10.04,9.010,15]octadeca-4,6,8-trien-13-yl)ethanone
PubChem CID12868133
Molecular FormulaC20H24N2O3
Molecular Weight340.42 g/mol
Exact Mass340.18
IUPAC Name1-(3-acetyl-18-hydroxy-3,13-diazapentacyclo[12.3.1.02,10.04,9.010,15]octadeca-4,6,8-trien-13-yl)ethanone
SMILESCC(=O)N1CCC23c4ccccc4N(C(C)=O)C2C2CCC3C1C2O
InChIInChI=1S/C20H24N2O3/c1-11(23)21-10-9-20-14-5-3-4-6-16(14)22(12(2)24)19(20)13-7-8-15(20)17(21)18(13)25/h3-6,13,15,17-19,25H,7-10H2,1-2H3
InChIKeyNAJFRRJWEPSTCK-UHFFFAOYSA-N
XLogP1.68
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 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 with MolForge

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Related Compounds

1-[(1R,11R,17R)-12-ethyl-10-methyl-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-trien-8-yl]ethanone
CID 135639111
1-[(1R,9S,10S,11S,12R,17S)-12-ethyl-10-methyl-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-trien-8-yl]ethanone
CID 6572761
1-[(3R,4aR,9aR)-3,9,9-trimethyl-1,2,3,4,4a,9a-hexahydroacridin-10-yl]ethanone
CID 794004
1-[(4R,12S,13S,14S,19S,21S)-14-hydroxy-15-oxa-1,11-diazahexacyclo[16.3.1.04,12.04,21.05,10.013,19]docosa-5,7,9,17-tetraen-11-yl]ethanone
CID 98389816
8-acetyl-12-(2-hydroxyethylidene)-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-triene-10-carbaldehyde
CID 163028229
1-(4a-ethyl-2,3,4,9a-tetrahydro-1H-carbazol-9-yl)ethanone
CID 5232306
1-(2-cyclopropyl-4-hydroxy-3-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 139325866
methyl (1R,9S,10S,12S,19S)-8-acetyl-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-triene-10-carboxylate
CID 67770098
methyl 2-(8-acetyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-trien-12-yl)acetate
CID 597899
[(1R,9S,10R,11R,12E,17S)-8-acetyl-12-ethylidene-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-trien-10-yl]methyl acetate
CID 14482785
1-[(4aS,9bS)-9b-methyl-3,4a-dihydro-2H-[1,4]dioxino[2,3-b]indol-5-yl]ethanone
CID 162409775
dimethyl (1S,9S,11S)-8-acetyl-10-methylidene-8-azatetracyclo[7.5.0.01,11.02,7]tetradeca-2,4,6-triene-13,13-dicarboxylate
CID 155931018

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)N1CCC23c4ccccc4N(C(C)=O)C2C2CCC3C1C2O.
What is the InChIKey of 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?
The InChIKey is NAJFRRJWEPSTCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O3/c1-11(23)21-10-9-20-14-5-3-4-6-16(14)22(12(2)24)19(20)13-7-8-15(20)17(21)18(13)25/h3-6,13,15,17-19,25H,7-10H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 340.42 g/mol, XLogP of 1.68, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 12868133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).