2,4-diazatetracyclo[15.3.1.13,7.110,14]tricosa-1(20),3,5,7(23),10(22),11,13,15,17(21),18-decaene

C21H18N2 — CID 77428015

IUPAC2,4-diazatetracyclo[15.3.1.13,7.110,14]tricosa-1(20),3,5,7(23),10(22),11,13,15,17(21),18-decaene
SMILESC1=Cc2cccc(c2)Nc2cc(ccn2)CCc2cccc1c2
InChIInChI=1S/C21H18N2/c1-3-16-7-9-18-5-2-6-20(14-18)23-21-15-19(11-12-22-21)10-8-17(4-1)13-16/h1-7,9,11-15H,8,10H2,(H,22,23)
InChIKeyUKYOOXJXEWUNEF-UHFFFAOYSA-N
MW298.39 g/mol
LogP5.09
Rot. Bonds

About 2,4-diazatetracyclo[15.3.1.13,7.110,14]tricosa-1(20),3,5,7(23),10(22),11,13,15,17(21),18-decaene

2,4-diazatetracyclo[15.3.1.13,7.110,14]tricosa-1(20),3,5,7(23),10(22),11,13,15,17(21),18-decaene (PubChem CID 77428015) has the molecular formula C21H18N2 and a molecular weight of 298.39 g/mol. Its IUPAC name is 2,4-diazatetracyclo[15.3.1.13,7.110,14]tricosa-1(20),3,5,7(23),10(22),11,13,15,17(21),18-decaene.

Molecular Properties

Compound Name2,4-diazatetracyclo[15.3.1.13,7.110,14]tricosa-1(20),3,5,7(23),10(22),11,13,15,17(21),18-decaene
PubChem CID77428015
Molecular FormulaC21H18N2
Molecular Weight298.39 g/mol
Exact Mass298.15
IUPAC Name2,4-diazatetracyclo[15.3.1.13,7.110,14]tricosa-1(20),3,5,7(23),10(22),11,13,15,17(21),18-decaene
SMILESC1=Cc2cccc(c2)Nc2cc(ccn2)CCc2cccc1c2
InChIInChI=1S/C21H18N2/c1-3-16-7-9-18-5-2-6-20(14-18)23-21-15-19(11-12-22-21)10-8-17(4-1)13-16/h1-7,9,11-15H,8,10H2,(H,22,23)
InChIKeyUKYOOXJXEWUNEF-UHFFFAOYSA-N
XLogP5.09
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.39
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(11E)-12-[(E)-1-chloroprop-1-enyl]-10-methyl-7,9,11,13-tetrazatricyclo[12.3.1.14,8]nonadeca-1(18),4(19),5,7,11,14,16-heptaene
CID 143884615
2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-amine
CID 66897610
2-azabicyclo[4.3.1]deca-1(9),4,6(10),7-tetraen-3-one
CID 67080138
(9Z)-7,23-dioxa-16,18,21-triazatetracyclo[15.3.1.12,5.111,15]tricosa-1(21),2,4,9,11(22),12,14,17,19-nonaene
CID 89224954
pentacyclo[23.3.1.14,8.111,15.118,22]dotriaconta-1(29),2,4(32),5,7,9,11(31),12,14,16,18,20,22(30),23,25,27-hexadecaene
CID 11025931
17-hydroxy-2,4,6,8,15,21-hexazapentacyclo[21.3.1.13,7.19,13.015,19]nonacosa-1(26),3(29),4,6,9,11,13(28),23(27),24-nonaene-14,20-dione
CID 59375727
5,7,15,18,20,25-hexazatetracyclo[17.3.1.12,6.18,12]pentacosa-1(23),2(25),3,5,8,10,12(24),19,21-nonaen-14-one
CID 11725170
(16Z)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8,10,12(26),16,21(25),22-decaene
CID 140786106
5,7,15,19,21,26-hexazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8,10,12(25),20,22-nonaen-14-one
CID 10044068
23-(cyclopropylmethyl)-5,7,14,17,20,23,26,29-octazapentacyclo[23.2.2.214,17.12,6.18,12]tritriaconta-1(27),2(33),3,5,8,10,12(32),25,28-nonaene
CID 126496786
3,13-diazatricyclo[8.3.1.12,6]pentadeca-1(13),2,4,6(15),10(14),11-hexaene
CID 18783557
24-methyl-1,10,12,14,22,25,28-heptazapentacyclo[26.2.2.13,7.19,13.115,19]pentatriaconta-3,5,7(35),9(34),10,12,15,17,19(33)-nonaene-23,26-dione
CID 160713796

Frequently Asked Questions

What is the IUPAC name of 2,4-diazatetracyclo[15.3.1.13,7.110,14]tricosa-1(20),3,5,7(23),10(22),11,13,15,17(21),18-decaene?
The IUPAC name of 2,4-diazatetracyclo[15.3.1.13,7.110,14]tricosa-1(20),3,5,7(23),10(22),11,13,15,17(21),18-decaene (CID 77428015) is 2,4-diazatetracyclo[15.3.1.13,7.110,14]tricosa-1(20),3,5,7(23),10(22),11,13,15,17(21),18-decaene.
What is the SMILES notation for 2,4-diazatetracyclo[15.3.1.13,7.110,14]tricosa-1(20),3,5,7(23),10(22),11,13,15,17(21),18-decaene?
The canonical SMILES for 2,4-diazatetracyclo[15.3.1.13,7.110,14]tricosa-1(20),3,5,7(23),10(22),11,13,15,17(21),18-decaene is C1=Cc2cccc(c2)Nc2cc(ccn2)CCc2cccc1c2.
What is the InChIKey of 2,4-diazatetracyclo[15.3.1.13,7.110,14]tricosa-1(20),3,5,7(23),10(22),11,13,15,17(21),18-decaene?
The InChIKey is UKYOOXJXEWUNEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2/c1-3-16-7-9-18-5-2-6-20(14-18)23-21-15-19(11-12-22-21)10-8-17(4-1)13-16/h1-7,9,11-15H,8,10H2,(H,22,23).
What are the key properties of 2,4-diazatetracyclo[15.3.1.13,7.110,14]tricosa-1(20),3,5,7(23),10(22),11,13,15,17(21),18-decaene?
2,4-diazatetracyclo[15.3.1.13,7.110,14]tricosa-1(20),3,5,7(23),10(22),11,13,15,17(21),18-decaene has a molecular weight of 298.39 g/mol, XLogP of 5.09, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diazatetracyclo[15.3.1.13,7.110,14]tricosa-1(20),3,5,7(23),10(22),11,13,15,17(21),18-decaene is sourced from PubChem (CID 77428015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).