2,4,5-triazatricyclo[14.2.2.16,10]henicosa-1(19),6,8,10(21),16(20),17-hexaene-3,12-dione

C18H19N3O2 — CID 141182200

IUPAC2,4,5-triazatricyclo[14.2.2.16,10]henicosa-1(19),6,8,10(21),16(20),17-hexaene-3,12-dione
SMILESO=C1CCCc2ccc(cc2)NC(=O)NNc2cccc(c2)C1
InChIInChI=1S/C18H19N3O2/c22-17-6-2-3-13-7-9-15(10-8-13)19-18(23)21-20-16-5-1-4-14(11-16)12-17/h1,4-5,7-11,20H,2-3,6,12H2,(H2,19,21,23)
InChIKeyPOJMXOZKTREFOZ-UHFFFAOYSA-N
MW309.37 g/mol
LogP3.28
Rot. Bonds

About 2,4,5-triazatricyclo[14.2.2.16,10]henicosa-1(19),6,8,10(21),16(20),17-hexaene-3,12-dione

2,4,5-triazatricyclo[14.2.2.16,10]henicosa-1(19),6,8,10(21),16(20),17-hexaene-3,12-dione (PubChem CID 141182200) has the molecular formula C18H19N3O2 and a molecular weight of 309.37 g/mol. Its IUPAC name is 2,4,5-triazatricyclo[14.2.2.16,10]henicosa-1(19),6,8,10(21),16(20),17-hexaene-3,12-dione.

Molecular Properties

Compound Name2,4,5-triazatricyclo[14.2.2.16,10]henicosa-1(19),6,8,10(21),16(20),17-hexaene-3,12-dione
PubChem CID141182200
Molecular FormulaC18H19N3O2
Molecular Weight309.37 g/mol
Exact Mass309.15
IUPAC Name2,4,5-triazatricyclo[14.2.2.16,10]henicosa-1(19),6,8,10(21),16(20),17-hexaene-3,12-dione
SMILESO=C1CCCc2ccc(cc2)NC(=O)NNc2cccc(c2)C1
InChIInChI=1S/C18H19N3O2/c22-17-6-2-3-13-7-9-15(10-8-13)19-18(23)21-20-16-5-1-4-14(11-16)12-17/h1,4-5,7-11,20H,2-3,6,12H2,(H2,19,21,23)
InChIKeyPOJMXOZKTREFOZ-UHFFFAOYSA-N
XLogP3.28
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 175769649
CID 88913583
CID 88913583
pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene
CID 11740710
tricyclo[15.3.1.12,6]docosa-1(20),2(22),3,5,17(21),18-hexaene-7,12-dione
CID 141218778
5-(2,2,2-trifluoroethoxy)-2,4,6,15,17,23,25,35-octazapentacyclo[25.2.2.210,13.13,7.118,22]pentatriaconta-1(29),3,5,7(35),10(34),11,13(33),18(32),19,21,27,30-dodecaene-16,24-dione
CID 58222988
pentacyclo[22.2.2.16,20.110,14.05,18]triaconta-1(27),5,10(30),11,13,18,20(29),24(28),25-nonaene
CID 102080000
2,10,16,24-tetrazapentacyclo[24.2.2.211,14.14,8.118,22]tetratriaconta-1(29),4(34),5,7,11,13,18,20,22(31),26(30),27,32-dodecaene-3,9,17,23-tetrone
CID 100920807
CID 102527243
CID 102527243
nonacyclo[32.2.2.29,12.216,19.227,30.02,26.04,24.06,22.08,20]tetratetraconta-1(36),2,4(24),6(22),7,9,11,16(42),17,19(41),20,25,27(40),28,30(39),34,37,43-octadecaene-5,23-dione
CID 636069
2-oxa-5,12-diazatricyclo[13.2.2.16,10]icosa-1(18),6,8,10(20),15(19),16-hexaene
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cycloheptane-1,3-dione
CID 4072367

Frequently Asked Questions

What is the IUPAC name of 2,4,5-triazatricyclo[14.2.2.16,10]henicosa-1(19),6,8,10(21),16(20),17-hexaene-3,12-dione?
The IUPAC name of 2,4,5-triazatricyclo[14.2.2.16,10]henicosa-1(19),6,8,10(21),16(20),17-hexaene-3,12-dione (CID 141182200) is 2,4,5-triazatricyclo[14.2.2.16,10]henicosa-1(19),6,8,10(21),16(20),17-hexaene-3,12-dione.
What is the SMILES notation for 2,4,5-triazatricyclo[14.2.2.16,10]henicosa-1(19),6,8,10(21),16(20),17-hexaene-3,12-dione?
The canonical SMILES for 2,4,5-triazatricyclo[14.2.2.16,10]henicosa-1(19),6,8,10(21),16(20),17-hexaene-3,12-dione is O=C1CCCc2ccc(cc2)NC(=O)NNc2cccc(c2)C1.
What is the InChIKey of 2,4,5-triazatricyclo[14.2.2.16,10]henicosa-1(19),6,8,10(21),16(20),17-hexaene-3,12-dione?
The InChIKey is POJMXOZKTREFOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O2/c22-17-6-2-3-13-7-9-15(10-8-13)19-18(23)21-20-16-5-1-4-14(11-16)12-17/h1,4-5,7-11,20H,2-3,6,12H2,(H2,19,21,23).
What are the key properties of 2,4,5-triazatricyclo[14.2.2.16,10]henicosa-1(19),6,8,10(21),16(20),17-hexaene-3,12-dione?
2,4,5-triazatricyclo[14.2.2.16,10]henicosa-1(19),6,8,10(21),16(20),17-hexaene-3,12-dione has a molecular weight of 309.37 g/mol, XLogP of 3.28, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,5-triazatricyclo[14.2.2.16,10]henicosa-1(19),6,8,10(21),16(20),17-hexaene-3,12-dione is sourced from PubChem (CID 141182200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).