(1R,14E)-14-ethylidene-16-methyl-17-methylidene-9,16-diazatetracyclo[11.3.1.02,10.03,8]heptadeca-2(10),3,5,7-tetraen-11-one

C19H20N2O — CID 163039766

IUPAC(1R,14E)-14-ethylidene-16-methyl-17-methylidene-9,16-diazatetracyclo[11.3.1.02,10.03,8]heptadeca-2(10),3,5,7-tetraen-11-one
SMILESC=C1C2CC(=O)c3[nH]c4ccccc4c3[C@@H]1N(C)C/C2=C/C
InChIInChI=1S/C19H20N2O/c1-4-12-10-21(3)19-11(2)14(12)9-16(22)18-17(19)13-7-5-6-8-15(13)20-18/h4-8,14,19-20H,2,9-10H2,1,3H3/b12-4-/t14?,19-/m1/s1
InChIKeyIIVNFAVESMLIIL-VFZMZAQLSA-N
MW292.38 g/mol
LogP3.86
Rot. Bonds

About (1R,14E)-14-ethylidene-16-methyl-17-methylidene-9,16-diazatetracyclo[11.3.1.02,10.03,8]heptadeca-2(10),3,5,7-tetraen-11-one

(1R,14E)-14-ethylidene-16-methyl-17-methylidene-9,16-diazatetracyclo[11.3.1.02,10.03,8]heptadeca-2(10),3,5,7-tetraen-11-one (PubChem CID 163039766) has the molecular formula C19H20N2O and a molecular weight of 292.38 g/mol. Its IUPAC name is (1R,14E)-14-ethylidene-16-methyl-17-methylidene-9,16-diazatetracyclo[11.3.1.02,10.03,8]heptadeca-2(10),3,5,7-tetraen-11-one.

Molecular Properties

Compound Name(1R,14E)-14-ethylidene-16-methyl-17-methylidene-9,16-diazatetracyclo[11.3.1.02,10.03,8]heptadeca-2(10),3,5,7-tetraen-11-one
PubChem CID163039766
Molecular FormulaC19H20N2O
Molecular Weight292.38 g/mol
Exact Mass292.16
IUPAC Name(1R,14E)-14-ethylidene-16-methyl-17-methylidene-9,16-diazatetracyclo[11.3.1.02,10.03,8]heptadeca-2(10),3,5,7-tetraen-11-one
SMILESC=C1C2CC(=O)c3[nH]c4ccccc4c3[C@@H]1N(C)C/C2=C/C
InChIInChI=1S/C19H20N2O/c1-4-12-10-21(3)19-11(2)14(12)9-16(22)18-17(19)13-7-5-6-8-15(13)20-18/h4-8,14,19-20H,2,9-10H2,1,3H3/b12-4-/t14?,19-/m1/s1
InChIKeyIIVNFAVESMLIIL-VFZMZAQLSA-N
XLogP3.86
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(1S,14R,15E,18R)-15-ethylidene-18-(hydroxymethyl)-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-12-one
CID 163015309
(1S,14R,15E,18R)-15-ethylidene-17-methyl-12-oxo-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraene-18-carboxylic acid
CID 162966556
(14Z)-14-ethylidene-1,10-diazatetracyclo[11.2.2.03,11.04,9]heptadeca-3(11),4,6,8-tetraen-12-one
CID 71308180
7-ethylidene-5-methyl-5,12-diazatetracyclo[9.7.0.03,8.013,18]octadeca-1(11),13,15,17-tetraene-2,10-dione
CID 72737953
methyl (1S,14S,18S)-15-ethylidene-18-(hydroxymethyl)-17-methyl-12-oxo-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraene-18-carboxylate
CID 162930362
(1S)-16-ethylidene-2-methylidene-4,14-diazatetracyclo[12.2.2.03,11.05,10]octadeca-3(11),5,7,9-tetraene
CID 119079938
(1S,12S,14S,15Z)-15-ethylidene-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraen-13-one
CID 11471452
15-ethylidene-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraen-13-one
CID 5242613
(11R,15S)-13-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4,6,8,17,19,21-octaene-12,14-dione
CID 100972317
2-ethylidene-3-methylidene-1H-indole
CID 131846475
(3R)-2-(2-hydroxyethyl)-3-[2-(4-methylphenyl)-1H-indol-3-yl]-3H-isoindol-1-one
CID 97038382
methyl (1S,15E)-15-ethylidene-12-oxo-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraene-18-carboxylate
CID 5383814

Frequently Asked Questions

What is the IUPAC name of (1R,14E)-14-ethylidene-16-methyl-17-methylidene-9,16-diazatetracyclo[11.3.1.02,10.03,8]heptadeca-2(10),3,5,7-tetraen-11-one?
The IUPAC name of (1R,14E)-14-ethylidene-16-methyl-17-methylidene-9,16-diazatetracyclo[11.3.1.02,10.03,8]heptadeca-2(10),3,5,7-tetraen-11-one (CID 163039766) is (1R,14E)-14-ethylidene-16-methyl-17-methylidene-9,16-diazatetracyclo[11.3.1.02,10.03,8]heptadeca-2(10),3,5,7-tetraen-11-one.
What is the SMILES notation for (1R,14E)-14-ethylidene-16-methyl-17-methylidene-9,16-diazatetracyclo[11.3.1.02,10.03,8]heptadeca-2(10),3,5,7-tetraen-11-one?
The canonical SMILES for (1R,14E)-14-ethylidene-16-methyl-17-methylidene-9,16-diazatetracyclo[11.3.1.02,10.03,8]heptadeca-2(10),3,5,7-tetraen-11-one is C=C1C2CC(=O)c3[nH]c4ccccc4c3[C@@H]1N(C)C/C2=C/C.
What is the InChIKey of (1R,14E)-14-ethylidene-16-methyl-17-methylidene-9,16-diazatetracyclo[11.3.1.02,10.03,8]heptadeca-2(10),3,5,7-tetraen-11-one?
The InChIKey is IIVNFAVESMLIIL-VFZMZAQLSA-N. The full InChI is InChI=1S/C19H20N2O/c1-4-12-10-21(3)19-11(2)14(12)9-16(22)18-17(19)13-7-5-6-8-15(13)20-18/h4-8,14,19-20H,2,9-10H2,1,3H3/b12-4-/t14?,19-/m1/s1.
What are the key properties of (1R,14E)-14-ethylidene-16-methyl-17-methylidene-9,16-diazatetracyclo[11.3.1.02,10.03,8]heptadeca-2(10),3,5,7-tetraen-11-one?
(1R,14E)-14-ethylidene-16-methyl-17-methylidene-9,16-diazatetracyclo[11.3.1.02,10.03,8]heptadeca-2(10),3,5,7-tetraen-11-one has a molecular weight of 292.38 g/mol, XLogP of 3.86, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,14E)-14-ethylidene-16-methyl-17-methylidene-9,16-diazatetracyclo[11.3.1.02,10.03,8]heptadeca-2(10),3,5,7-tetraen-11-one is sourced from PubChem (CID 163039766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).