1,23-diazaheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2(14),3,5(13),6,8,10,16(28),17,19,22(27),23,25-dodecaene

C26H18N2 — CID 167583196

IUPAC1,23-diazaheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2(14),3,5(13),6,8,10,16(28),17,19,22(27),23,25-dodecaene
SMILESc1ccc2c(c1)Cc1c-2ccc2c1Cc1cccc3c1N2c1cccnc1C3
InChIInChI=1S/C26H18N2/c1-2-8-19-16(5-1)13-21-20(19)10-11-24-22(21)14-17-6-3-7-18-15-23-25(9-4-12-27-23)28(24)26(17)18/h1-12H,13-15H2
InChIKeyGAWBAPVABFBUKH-UHFFFAOYSA-N
MW358.44 g/mol
LogP5.93
Rot. Bonds

About 1,23-diazaheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2(14),3,5(13),6,8,10,16(28),17,19,22(27),23,25-dodecaene

1,23-diazaheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2(14),3,5(13),6,8,10,16(28),17,19,22(27),23,25-dodecaene (PubChem CID 167583196) has the molecular formula C26H18N2 and a molecular weight of 358.44 g/mol. Its IUPAC name is 1,23-diazaheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2(14),3,5(13),6,8,10,16(28),17,19,22(27),23,25-dodecaene.

Molecular Properties

Compound Name1,23-diazaheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2(14),3,5(13),6,8,10,16(28),17,19,22(27),23,25-dodecaene
PubChem CID167583196
Molecular FormulaC26H18N2
Molecular Weight358.44 g/mol
Exact Mass358.15
IUPAC Name1,23-diazaheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2(14),3,5(13),6,8,10,16(28),17,19,22(27),23,25-dodecaene
SMILESc1ccc2c(c1)Cc1c-2ccc2c1Cc1cccc3c1N2c1cccnc1C3
InChIInChI=1S/C26H18N2/c1-2-8-19-16(5-1)13-21-20(19)10-11-24-22(21)14-17-6-3-7-18-15-23-25(9-4-12-27-23)28(24)26(17)18/h1-12H,13-15H2
InChIKeyGAWBAPVABFBUKH-UHFFFAOYSA-N
XLogP5.93
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.44
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1,23-diazaheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2(14),3,5(13),6,8,10,16(28),17,19,22(27),23,25-dodecaene with MolForge

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Related Compounds

1,18,23-triazaheptacyclo[14.11.1.02,14.03,11.05,10.020,28.022,27]octacosa-2(14),3(11),5,7,9,12,16,18,20(28),22(27),23,25-dodecaene
CID 167585041
1,26,30-triazanonacyclo[21.11.1.02,21.04,19.06,18.07,15.09,14.027,35.029,34]pentatriaconta-2,4(19),6(18),7(15),9,11,13,16,20,23(35),24,26,29(34),30,32-pentadecaene
CID 167645809
1,17-diazaheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2(14),3,5(13),6,8,10,16,18,20(28),22,24,26-dodecaene;1,18-diazaheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2(14),3,5(13),6,8,10,16(28),17,19,22,24,26-dodecaene;1,19-diazaheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2(14),3,5(13),6,8,10,16(28),17,19,22,24,26-dodecaene;1,26-diazaheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2(14),3,5(13),6,8,10,16,18,20(28),22(27),23,25-dodecaene;9,13-diazaheptacyclo[15.10.1.03,8.09,28.010,15.018,26.020,25]octacosa-1(27),3,5,7,10(15),11,13,17(28),18(26),20,22,24-dodecaene;9,14-diazaheptacyclo[15.10.1.03,8.09,28.010,15.018,26.020,25]octacosa-1(27),3,5,7,10(15),11,13,17(28),18(26),20,22,24-dodecaene
CID 167580218
1,24-diazanonacyclo[21.11.1.02,21.05,20.06,18.07,15.09,14.027,35.029,34]pentatriaconta-2(21),3,5(20),6(18),7(15),9,11,13,16,23,25,27(35),29,31,33-pentadecaene
CID 167599927
1,26-diazaheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7,9,11,16,18,20(28),22(27),23,25-dodecaene
CID 167534650
22,27-diazanonacyclo[17.15.1.02,17.04,16.06,14.08,13.021,26.027,35.028,33]pentatriaconta-1(35),2(17),4(16),5,8,10,12,14,18,21(26),22,24,28,30,32-pentadecaene
CID 167580777
1,33-diazanonacyclo[21.11.1.02,21.05,20.07,19.09,17.010,15.027,35.029,34]pentatriaconta-2(21),3,5(20),7,9(17),10,12,14,18,23,25,27(35),29(34),30,32-pentadecaene
CID 167649444
1,18-diazanonacyclo[18.14.1.02,14.03,11.05,10.016,35.022,34.023,31.025,30]pentatriaconta-2(14),3(11),5,7,9,12,16,18,20(35),22(34),23(31),25,27,29,32-pentadecaene
CID 167544597
1,24,30-triazanonacyclo[21.11.1.02,21.04,19.05,17.07,15.09,14.027,35.029,34]pentatriaconta-2(21),3,5(17),6,9,11,13,15,19,23,25,27(35),29(34),30,32-pentadecaene
CID 167655333
27,32-diazanonacyclo[17.15.1.02,17.04,16.06,14.08,13.021,26.027,35.028,33]pentatriaconta-1(35),2(17),4(16),5,8,10,12,14,18,21,23,25,28(33),29,31-pentadecaene
CID 167554141
1,30-diazanonacyclo[21.11.1.02,21.04,19.06,18.07,15.08,13.027,35.029,34]pentatriaconta-2,4(19),6(18),7(15),8,10,12,16,20,23(35),24,26,29(34),30,32-pentadecaene;1,31-diazanonacyclo[21.11.1.02,21.04,19.06,18.07,15.09,14.027,35.029,34]pentatriaconta-2,4(19),6(18),7(15),9,11,13,16,20,23(35),24,26,29(34),30,32-pentadecaene;1,32-diazanonacyclo[21.11.1.02,21.04,19.06,18.07,15.09,14.027,35.029,34]pentatriaconta-2,4(19),6(18),7(15),9,11,13,16,20,23,25,27(35),29(34),30,32-pentadecaene;1,33-diazanonacyclo[21.11.1.02,21.04,19.06,18.07,15.09,14.027,35.029,34]pentatriaconta-2,4(19),6(18),7(15),9,11,13,16,20,23,25,27(35),29(34),30,32-pentadecaene
CID 167586017
1,26,30-triazanonacyclo[21.11.1.02,21.04,19.06,18.08,16.09,14.027,35.029,34]pentatriaconta-2,4(19),6(18),7,9,11,13,16,20,23(35),24,26,29(34),30,32-pentadecaene
CID 167555340

Frequently Asked Questions

What is the IUPAC name of 1,23-diazaheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2(14),3,5(13),6,8,10,16(28),17,19,22(27),23,25-dodecaene?
The IUPAC name of 1,23-diazaheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2(14),3,5(13),6,8,10,16(28),17,19,22(27),23,25-dodecaene (CID 167583196) is 1,23-diazaheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2(14),3,5(13),6,8,10,16(28),17,19,22(27),23,25-dodecaene.
What is the SMILES notation for 1,23-diazaheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2(14),3,5(13),6,8,10,16(28),17,19,22(27),23,25-dodecaene?
The canonical SMILES for 1,23-diazaheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2(14),3,5(13),6,8,10,16(28),17,19,22(27),23,25-dodecaene is c1ccc2c(c1)Cc1c-2ccc2c1Cc1cccc3c1N2c1cccnc1C3.
What is the InChIKey of 1,23-diazaheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2(14),3,5(13),6,8,10,16(28),17,19,22(27),23,25-dodecaene?
The InChIKey is GAWBAPVABFBUKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18N2/c1-2-8-19-16(5-1)13-21-20(19)10-11-24-22(21)14-17-6-3-7-18-15-23-25(9-4-12-27-23)28(24)26(17)18/h1-12H,13-15H2.
What are the key properties of 1,23-diazaheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2(14),3,5(13),6,8,10,16(28),17,19,22(27),23,25-dodecaene?
1,23-diazaheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2(14),3,5(13),6,8,10,16(28),17,19,22(27),23,25-dodecaene has a molecular weight of 358.44 g/mol, XLogP of 5.93, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,23-diazaheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2(14),3,5(13),6,8,10,16(28),17,19,22(27),23,25-dodecaene is sourced from PubChem (CID 167583196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).