2-ethyl-13-oxo-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.03,8.017,21]henicosa-1(20),3,5,7,14(21),15,18-heptaene-4-carbonitrile

C18H16N6O2 — CID 142523197

IUPAC2-ethyl-13-oxo-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.03,8.017,21]henicosa-1(20),3,5,7,14(21),15,18-heptaene-4-carbonitrile
SMILESCCN1c2ccn3ncc(c3n2)C(=O)NCCOc2cccc(C#N)c21
InChIInChI=1S/C18H16N6O2/c1-2-23-15-6-8-24-17(22-15)13(11-21-24)18(25)20-7-9-26-14-5-3-4-12(10-19)16(14)23/h3-6,8,11H,2,7,9H2,1H3,(H,20,25)
InChIKeyHRYXSEDHCRCITA-UHFFFAOYSA-N
MW348.37 g/mol
LogP1.88
Rot. Bonds1

About 2-ethyl-13-oxo-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.03,8.017,21]henicosa-1(20),3,5,7,14(21),15,18-heptaene-4-carbonitrile

2-ethyl-13-oxo-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.03,8.017,21]henicosa-1(20),3,5,7,14(21),15,18-heptaene-4-carbonitrile (PubChem CID 142523197) has the molecular formula C18H16N6O2 and a molecular weight of 348.37 g/mol. Its IUPAC name is 2-ethyl-13-oxo-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.03,8.017,21]henicosa-1(20),3,5,7,14(21),15,18-heptaene-4-carbonitrile.

Molecular Properties

Compound Name2-ethyl-13-oxo-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.03,8.017,21]henicosa-1(20),3,5,7,14(21),15,18-heptaene-4-carbonitrile
PubChem CID142523197
Molecular FormulaC18H16N6O2
Molecular Weight348.37 g/mol
Exact Mass348.13
IUPAC Name2-ethyl-13-oxo-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.03,8.017,21]henicosa-1(20),3,5,7,14(21),15,18-heptaene-4-carbonitrile
SMILESCCN1c2ccn3ncc(c3n2)C(=O)NCCOc2cccc(C#N)c21
InChIInChI=1S/C18H16N6O2/c1-2-23-15-6-8-24-17(22-15)13(11-21-24)18(25)20-7-9-26-14-5-3-4-12(10-19)16(14)23/h3-6,8,11H,2,7,9H2,1H3,(H,20,25)
InChIKeyHRYXSEDHCRCITA-UHFFFAOYSA-N
XLogP1.88
TPSA95.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.37
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-ethyl-13-oxo-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.03,8.017,21]henicosa-1(20),3,5,7,14(21),15,18-heptaene-4-carbonitrile with MolForge

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Related Compounds

2-ethyl-14-oxo-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4,6,8,15(22),16,19-heptaene-5-carbonitrile
CID 137455329
5-fluoro-2-[(2R)-2-hydroxybutyl]-9-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.03,8.018,22]docosa-1(21),3(8),4,6,15(22),16,19-heptaen-14-one
CID 129067909
6-fluoro-10-oxa-13,17,18,21-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one
CID 118265756
4-oxa-2,15,19,20,23,25-hexazapentacyclo[15.5.2.17,11.02,6.020,24]pentacosa-1(23),7,9,11(25),17(24),18,21-heptaene-3,16-dione
CID 142338970
(6S)-4-oxa-2,15,19,20,23,25-hexazapentacyclo[15.5.2.17,11.02,6.020,24]pentacosa-1(23),7,9,11(25),17(24),18,21-heptaene-3,16-dione
CID 154592186
3-methyl-14-methylidene-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4,6,8,15(22),16,19-heptaene
CID 137291154
(6R)-6-ethyl-9,15-difluoro-13-oxa-2,11,17,21,22,25-hexazapentacyclo[17.5.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,19(26),20,23-heptaen-18-one
CID 139552530
N-[2-(dimethylamino)ethyl]-7-oxa-10,13,17,18,21-pentazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene-13-carboxamide
CID 71542012
4-fluoro-7-oxa-10,13,18,19,22-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2(23),3,5,15(22),16,19-heptaen-14-one
CID 118372844
6-fluoro-2-methyl-10-thia-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one
CID 118265538
11-methyl-10-oxa-2,5,13,17,18,21-hexazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one
CID 145224666
6-fluoro-2-methyl-10-oxa-2,13,15,18,19,22-hexazatetracyclo[14.5.2.04,9.019,23]tricosa-1(22),4(9),5,7,16(23),17,20-heptaen-14-one
CID 139375298

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-13-oxo-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.03,8.017,21]henicosa-1(20),3,5,7,14(21),15,18-heptaene-4-carbonitrile?
The IUPAC name of 2-ethyl-13-oxo-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.03,8.017,21]henicosa-1(20),3,5,7,14(21),15,18-heptaene-4-carbonitrile (CID 142523197) is 2-ethyl-13-oxo-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.03,8.017,21]henicosa-1(20),3,5,7,14(21),15,18-heptaene-4-carbonitrile.
What is the SMILES notation for 2-ethyl-13-oxo-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.03,8.017,21]henicosa-1(20),3,5,7,14(21),15,18-heptaene-4-carbonitrile?
The canonical SMILES for 2-ethyl-13-oxo-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.03,8.017,21]henicosa-1(20),3,5,7,14(21),15,18-heptaene-4-carbonitrile is CCN1c2ccn3ncc(c3n2)C(=O)NCCOc2cccc(C#N)c21.
What is the InChIKey of 2-ethyl-13-oxo-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.03,8.017,21]henicosa-1(20),3,5,7,14(21),15,18-heptaene-4-carbonitrile?
The InChIKey is HRYXSEDHCRCITA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N6O2/c1-2-23-15-6-8-24-17(22-15)13(11-21-24)18(25)20-7-9-26-14-5-3-4-12(10-19)16(14)23/h3-6,8,11H,2,7,9H2,1H3,(H,20,25).
What are the key properties of 2-ethyl-13-oxo-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.03,8.017,21]henicosa-1(20),3,5,7,14(21),15,18-heptaene-4-carbonitrile?
2-ethyl-13-oxo-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.03,8.017,21]henicosa-1(20),3,5,7,14(21),15,18-heptaene-4-carbonitrile has a molecular weight of 348.37 g/mol, XLogP of 1.88, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-13-oxo-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.03,8.017,21]henicosa-1(20),3,5,7,14(21),15,18-heptaene-4-carbonitrile is sourced from PubChem (CID 142523197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).