19-oxa-2,9,15-triazaheptacyclo[15.11.0.02,10.03,8.011,16.018,26.020,25]octacosa-1(17),3,5,7,9,11(16),12,14,18(26),20,22,24,27-tridecaene

C24H13N3O — CID 163637513

IUPAC19-oxa-2,9,15-triazaheptacyclo[15.11.0.02,10.03,8.011,16.018,26.020,25]octacosa-1(17),3,5,7,9,11(16),12,14,18(26),20,22,24,27-tridecaene
SMILESc1ccc2c(c1)nc1c3cccnc3c3c4oc5ccccc5c4ccc3n21
InChIInChI=1S/C24H13N3O/c1-4-10-20-14(6-1)15-11-12-19-21(23(15)28-20)22-16(7-5-13-25-22)24-26-17-8-2-3-9-18(17)27(19)24/h1-13H
InChIKeyDJQOWMPMNUBTPI-UHFFFAOYSA-N
MW359.39 g/mol
LogP6.09
Rot. Bonds

About 19-oxa-2,9,15-triazaheptacyclo[15.11.0.02,10.03,8.011,16.018,26.020,25]octacosa-1(17),3,5,7,9,11(16),12,14,18(26),20,22,24,27-tridecaene

19-oxa-2,9,15-triazaheptacyclo[15.11.0.02,10.03,8.011,16.018,26.020,25]octacosa-1(17),3,5,7,9,11(16),12,14,18(26),20,22,24,27-tridecaene (PubChem CID 163637513) has the molecular formula C24H13N3O and a molecular weight of 359.39 g/mol. Its IUPAC name is 19-oxa-2,9,15-triazaheptacyclo[15.11.0.02,10.03,8.011,16.018,26.020,25]octacosa-1(17),3,5,7,9,11(16),12,14,18(26),20,22,24,27-tridecaene.

Molecular Properties

Compound Name19-oxa-2,9,15-triazaheptacyclo[15.11.0.02,10.03,8.011,16.018,26.020,25]octacosa-1(17),3,5,7,9,11(16),12,14,18(26),20,22,24,27-tridecaene
PubChem CID163637513
Molecular FormulaC24H13N3O
Molecular Weight359.39 g/mol
Exact Mass359.11
IUPAC Name19-oxa-2,9,15-triazaheptacyclo[15.11.0.02,10.03,8.011,16.018,26.020,25]octacosa-1(17),3,5,7,9,11(16),12,14,18(26),20,22,24,27-tridecaene
SMILESc1ccc2c(c1)nc1c3cccnc3c3c4oc5ccccc5c4ccc3n21
InChIInChI=1S/C24H13N3O/c1-4-10-20-14(6-1)15-11-12-19-21(23(15)28-20)22-16(7-5-13-25-22)24-26-17-8-2-3-9-18(17)27(19)24/h1-13H
InChIKeyDJQOWMPMNUBTPI-UHFFFAOYSA-N
XLogP6.09
TPSA43.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.39
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 19-oxa-2,9,15-triazaheptacyclo[15.11.0.02,10.03,8.011,16.018,26.020,25]octacosa-1(17),3,5,7,9,11(16),12,14,18(26),20,22,24,27-tridecaene with MolForge

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Related Compounds

4-oxa-34-thia-15,22-diazanonacyclo[22.11.0.02,14.03,11.05,10.015,23.016,21.027,35.028,33]pentatriaconta-1(24),2(14),3(11),5,7,9,12,16,18,20,22,25,27(35),28,30,32-hexadecaene
CID 140956736
9-oxa-1,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3,5,7,11,13,15,17,19,21,23-undecaene
CID 129128192
3,10,19-triazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11,13,15,18(23),19,21,24-dodecaene
CID 135264608
13-(3-dibenzofuran-4-ylphenyl)-3,10,24-triazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20(25),21,23-dodecaene
CID 71229701
4-oxa-33-thia-16,23-diazanonacyclo[22.11.0.02,14.03,11.05,10.015,23.017,22.026,34.027,32]pentatriaconta-1(24),2(14),3(11),5,7,9,12,15,17,19,21,25,27,29,31,34-hexadecaene
CID 140956443
N-(4-dibenzofuran-4-ylphenyl)-N-(3-pyridin-2-ylphenyl)-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaen-10-amine
CID 155711896
34-oxa-10-thia-15,22-diazanonacyclo[22.11.0.02,14.03,11.04,9.015,23.016,21.027,35.028,33]pentatriaconta-1(24),2(14),3(11),5,7,12,16,18,20,22,25,27(35),28,30,32-pentadecaene
CID 140956520
11-(10,15,26-trioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),20,22,24-dodecaen-12-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene
CID 138651043
13-(3-dibenzofuran-4-ylphenyl)-3,10,19-triazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18(23),19,21,24-dodecaene;13-[3-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)phenyl]-3,10,19-triazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18(23),19,21,24-dodecaene;13-(3-triphenylen-2-ylphenyl)-3,10,19-triazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18(23),19,21,24-dodecaene
CID 158094350
6-(21-oxa-2,9-diazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.022,27]octacosa-1(17),3,5,7,9,11(16),12,14,18,20(28),22,24,26-tridecaen-14-yl)-27-oxa-2,9-diazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.021,26]octacosa-1(17),3(8),4,6,9,11,13,15,18,20(28),21,23,25-tridecaene
CID 146513016
4-oxa-32-thia-15,22-diazanonacyclo[22.11.0.02,14.03,11.05,10.015,23.016,21.025,33.026,31]pentatriaconta-1(24),2(14),3(11),5,7,9,12,16,18,20,22,25(33),26,28,30,34-hexadecaene;10-oxa-32-thia-15,22-diazanonacyclo[22.11.0.02,14.03,11.04,9.015,23.016,21.025,33.026,31]pentatriaconta-1(24),2(14),3(11),4,6,8,12,16,18,20,22,25(33),26,28,30,34-hexadecaene;10-oxa-33-thia-15,22-diazanonacyclo[22.11.0.02,14.03,11.04,9.015,23.016,21.026,34.027,32]pentatriaconta-1(24),2(14),3(11),4,6,8,12,16,18,20,22,25,27,29,31,34-hexadecaene
CID 159496435
2,9-diazaheptacyclo[19.8.0.02,10.03,8.011,20.014,19.022,27]nonacosa-1(21),3,5,7,9,11(20),12,14,16,18,22,24,26,28-tetradecaene
CID 134336257

Frequently Asked Questions

What is the IUPAC name of 19-oxa-2,9,15-triazaheptacyclo[15.11.0.02,10.03,8.011,16.018,26.020,25]octacosa-1(17),3,5,7,9,11(16),12,14,18(26),20,22,24,27-tridecaene?
The IUPAC name of 19-oxa-2,9,15-triazaheptacyclo[15.11.0.02,10.03,8.011,16.018,26.020,25]octacosa-1(17),3,5,7,9,11(16),12,14,18(26),20,22,24,27-tridecaene (CID 163637513) is 19-oxa-2,9,15-triazaheptacyclo[15.11.0.02,10.03,8.011,16.018,26.020,25]octacosa-1(17),3,5,7,9,11(16),12,14,18(26),20,22,24,27-tridecaene.
What is the SMILES notation for 19-oxa-2,9,15-triazaheptacyclo[15.11.0.02,10.03,8.011,16.018,26.020,25]octacosa-1(17),3,5,7,9,11(16),12,14,18(26),20,22,24,27-tridecaene?
The canonical SMILES for 19-oxa-2,9,15-triazaheptacyclo[15.11.0.02,10.03,8.011,16.018,26.020,25]octacosa-1(17),3,5,7,9,11(16),12,14,18(26),20,22,24,27-tridecaene is c1ccc2c(c1)nc1c3cccnc3c3c4oc5ccccc5c4ccc3n21.
What is the InChIKey of 19-oxa-2,9,15-triazaheptacyclo[15.11.0.02,10.03,8.011,16.018,26.020,25]octacosa-1(17),3,5,7,9,11(16),12,14,18(26),20,22,24,27-tridecaene?
The InChIKey is DJQOWMPMNUBTPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H13N3O/c1-4-10-20-14(6-1)15-11-12-19-21(23(15)28-20)22-16(7-5-13-25-22)24-26-17-8-2-3-9-18(17)27(19)24/h1-13H.
What are the key properties of 19-oxa-2,9,15-triazaheptacyclo[15.11.0.02,10.03,8.011,16.018,26.020,25]octacosa-1(17),3,5,7,9,11(16),12,14,18(26),20,22,24,27-tridecaene?
19-oxa-2,9,15-triazaheptacyclo[15.11.0.02,10.03,8.011,16.018,26.020,25]octacosa-1(17),3,5,7,9,11(16),12,14,18(26),20,22,24,27-tridecaene has a molecular weight of 359.39 g/mol, XLogP of 6.09, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 19-oxa-2,9,15-triazaheptacyclo[15.11.0.02,10.03,8.011,16.018,26.020,25]octacosa-1(17),3,5,7,9,11(16),12,14,18(26),20,22,24,27-tridecaene is sourced from PubChem (CID 163637513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).