(1R,11S,12E)-8-acetyl-12-ethylidene-8,14-diazapentacyclo[9.5.2.01,9.02,7.09,14]octadeca-2,4,6-trien-18-one

C20H22N2O2 — CID 135003685

IUPAC(1R,11S,12E)-8-acetyl-12-ethylidene-8,14-diazapentacyclo[9.5.2.01,9.02,7.09,14]octadeca-2,4,6-trien-18-one
SMILESC/C=C1/CN2CC[C@]34CC(=O)[C@H]1CC23N(C(C)=O)c1ccccc14
InChIInChI=1S/C20H22N2O2/c1-3-14-12-21-9-8-19-11-18(24)15(14)10-20(19,21)22(13(2)23)17-7-5-4-6-16(17)19/h3-7,15H,8-12H2,1-2H3/b14-3-/t15-,19+,20?/m0/s1
InChIKeyDTIYNEWMPATCKE-NLZIROPDSA-N
MW322.41 g/mol
LogP2.63
Rot. Bonds

About (1R,11S,12E)-8-acetyl-12-ethylidene-8,14-diazapentacyclo[9.5.2.01,9.02,7.09,14]octadeca-2,4,6-trien-18-one

(1R,11S,12E)-8-acetyl-12-ethylidene-8,14-diazapentacyclo[9.5.2.01,9.02,7.09,14]octadeca-2,4,6-trien-18-one (PubChem CID 135003685) has the molecular formula C20H22N2O2 and a molecular weight of 322.41 g/mol. Its IUPAC name is (1R,11S,12E)-8-acetyl-12-ethylidene-8,14-diazapentacyclo[9.5.2.01,9.02,7.09,14]octadeca-2,4,6-trien-18-one.

Molecular Properties

Compound Name(1R,11S,12E)-8-acetyl-12-ethylidene-8,14-diazapentacyclo[9.5.2.01,9.02,7.09,14]octadeca-2,4,6-trien-18-one
PubChem CID135003685
Molecular FormulaC20H22N2O2
Molecular Weight322.41 g/mol
Exact Mass322.17
IUPAC Name(1R,11S,12E)-8-acetyl-12-ethylidene-8,14-diazapentacyclo[9.5.2.01,9.02,7.09,14]octadeca-2,4,6-trien-18-one
SMILESC/C=C1/CN2CC[C@]34CC(=O)[C@H]1CC23N(C(C)=O)c1ccccc14
InChIInChI=1S/C20H22N2O2/c1-3-14-12-21-9-8-19-11-18(24)15(14)10-20(19,21)22(13(2)23)17-7-5-4-6-16(17)19/h3-7,15H,8-12H2,1-2H3/b14-3-/t15-,19+,20?/m0/s1
InChIKeyDTIYNEWMPATCKE-NLZIROPDSA-N
XLogP2.63
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1R,11S,12E)-8-acetyl-12-ethylidene-8,14-diazapentacyclo[9.5.2.01,9.02,7.09,14]octadeca-2,4,6-trien-18-one with MolForge

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Related Compounds

tert-butyl (1R,9R,11S,12E)-12-ethylidene-18-(trifluoromethylsulfonyloxy)-8,14-diazapentacyclo[9.5.2.01,9.02,7.09,14]octadeca-2,4,6,17-tetraene-8-carboxylate
CID 24879720
methyl (1R,9R,11R,12E,17R)-12-ethylidene-17-triethylsilyloxy-8,14-diazapentacyclo[9.5.2.01,9.02,7.09,14]octadeca-2,4,6-triene-8-carboxylate
CID 11190267
methyl (1R,9R,12E,17R)-12-ethylidene-17-triethylsilyloxy-8,14-diazapentacyclo[9.5.2.01,9.02,7.09,14]octadeca-2,4,6-triene-8-carboxylate
CID 134839222
methyl (1R,9S,10R,12R,13E)-13-ethylidene-10-hydroxy-8,15-diazapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-2,4,6-triene-18-carboxylate
CID 135035311
(1R,9R,10S)-10-hydroxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-one
CID 13145934
methyl (1R,2S,10S,16S,17R,18S)-15-ethylidene-18-hydroxy-3-methyl-19-oxa-3,13-diazahexacyclo[14.3.1.02,10.02,13.04,9.010,17]icosa-4,6,8-triene-17-carboxylate
CID 162937613
1-(13,14-dioxa-8-azatetracyclo[7.3.2.01,9.02,7]tetradeca-2,4,6-trien-8-yl)ethanone
CID 10059772
1-(1,1-dichloro-2,2,7b-trimethyl-1aH-cyclopropa[c]quinolin-3-yl)ethanone
CID 3090974
1-(2,2-dimethyl-3H-indol-1-yl)ethanone
CID 22217727
CID 164583595
CID 164583595
[(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
methyl (1R,9S,10S,12S,18R)-18-(acetyloxymethyl)-13-ethylidene-10-hydroxy-8,15-diazapentacyclo[10.5.1.01,9.02,7.09,15]octadeca-2,4,6-triene-18-carboxylate
CID 162963080

Frequently Asked Questions

What is the IUPAC name of (1R,11S,12E)-8-acetyl-12-ethylidene-8,14-diazapentacyclo[9.5.2.01,9.02,7.09,14]octadeca-2,4,6-trien-18-one?
The IUPAC name of (1R,11S,12E)-8-acetyl-12-ethylidene-8,14-diazapentacyclo[9.5.2.01,9.02,7.09,14]octadeca-2,4,6-trien-18-one (CID 135003685) is (1R,11S,12E)-8-acetyl-12-ethylidene-8,14-diazapentacyclo[9.5.2.01,9.02,7.09,14]octadeca-2,4,6-trien-18-one.
What is the SMILES notation for (1R,11S,12E)-8-acetyl-12-ethylidene-8,14-diazapentacyclo[9.5.2.01,9.02,7.09,14]octadeca-2,4,6-trien-18-one?
The canonical SMILES for (1R,11S,12E)-8-acetyl-12-ethylidene-8,14-diazapentacyclo[9.5.2.01,9.02,7.09,14]octadeca-2,4,6-trien-18-one is C/C=C1/CN2CC[C@]34CC(=O)[C@H]1CC23N(C(C)=O)c1ccccc14.
What is the InChIKey of (1R,11S,12E)-8-acetyl-12-ethylidene-8,14-diazapentacyclo[9.5.2.01,9.02,7.09,14]octadeca-2,4,6-trien-18-one?
The InChIKey is DTIYNEWMPATCKE-NLZIROPDSA-N. The full InChI is InChI=1S/C20H22N2O2/c1-3-14-12-21-9-8-19-11-18(24)15(14)10-20(19,21)22(13(2)23)17-7-5-4-6-16(17)19/h3-7,15H,8-12H2,1-2H3/b14-3-/t15-,19+,20?/m0/s1.
What are the key properties of (1R,11S,12E)-8-acetyl-12-ethylidene-8,14-diazapentacyclo[9.5.2.01,9.02,7.09,14]octadeca-2,4,6-trien-18-one?
(1R,11S,12E)-8-acetyl-12-ethylidene-8,14-diazapentacyclo[9.5.2.01,9.02,7.09,14]octadeca-2,4,6-trien-18-one has a molecular weight of 322.41 g/mol, XLogP of 2.63, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,11S,12E)-8-acetyl-12-ethylidene-8,14-diazapentacyclo[9.5.2.01,9.02,7.09,14]octadeca-2,4,6-trien-18-one is sourced from PubChem (CID 135003685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).