9-oxa-12,21,28-triazaheptacyclo[18.8.0.02,10.03,8.011,19.013,18.022,27]octacosa-1(28),2(10),3,5,7,11,13,15,17,19,22,24,26-tridecaene

C24H13N3O — CID 137277859

IUPAC9-oxa-12,21,28-triazaheptacyclo[18.8.0.02,10.03,8.011,19.013,18.022,27]octacosa-1(28),2(10),3,5,7,11,13,15,17,19,22,24,26-tridecaene
SMILESc1ccc2[nH]c3c(nc2c1)c1c2ccccc2oc1c1nc2ccccc2c13
InChIInChI=1S/C24H13N3O/c1-3-9-15-13(7-1)19-21-22(27-17-11-5-4-10-16(17)26-21)20-14-8-2-6-12-18(14)28-24(20)23(19)25-15/h1-12,26H
InChIKeyYROBYMKXKJYXMV-UHFFFAOYSA-N
MW359.39 g/mol
LogP6.32
Rot. Bonds

About 9-oxa-12,21,28-triazaheptacyclo[18.8.0.02,10.03,8.011,19.013,18.022,27]octacosa-1(28),2(10),3,5,7,11,13,15,17,19,22,24,26-tridecaene

9-oxa-12,21,28-triazaheptacyclo[18.8.0.02,10.03,8.011,19.013,18.022,27]octacosa-1(28),2(10),3,5,7,11,13,15,17,19,22,24,26-tridecaene (PubChem CID 137277859) has the molecular formula C24H13N3O and a molecular weight of 359.39 g/mol. Its IUPAC name is 9-oxa-12,21,28-triazaheptacyclo[18.8.0.02,10.03,8.011,19.013,18.022,27]octacosa-1(28),2(10),3,5,7,11,13,15,17,19,22,24,26-tridecaene.

Molecular Properties

Compound Name9-oxa-12,21,28-triazaheptacyclo[18.8.0.02,10.03,8.011,19.013,18.022,27]octacosa-1(28),2(10),3,5,7,11,13,15,17,19,22,24,26-tridecaene
PubChem CID137277859
Molecular FormulaC24H13N3O
Molecular Weight359.39 g/mol
Exact Mass359.11
IUPAC Name9-oxa-12,21,28-triazaheptacyclo[18.8.0.02,10.03,8.011,19.013,18.022,27]octacosa-1(28),2(10),3,5,7,11,13,15,17,19,22,24,26-tridecaene
SMILESc1ccc2[nH]c3c(nc2c1)c1c2ccccc2oc1c1nc2ccccc2c13
InChIInChI=1S/C24H13N3O/c1-3-9-15-13(7-1)19-21-22(27-17-11-5-4-10-16(17)26-21)20-14-8-2-6-12-18(14)28-24(20)23(19)25-15/h1-12,26H
InChIKeyYROBYMKXKJYXMV-UHFFFAOYSA-N
XLogP6.32
TPSA54.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.39
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 9-oxa-12,21,28-triazaheptacyclo[18.8.0.02,10.03,8.011,19.013,18.022,27]octacosa-1(28),2(10),3,5,7,11,13,15,17,19,22,24,26-tridecaene with MolForge

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Related Compounds

[1]benzofuro[3,2-b]quinolin-11-amine
CID 143056669
21-thia-9,18,28-triazaheptacyclo[18.8.0.02,10.03,8.011,19.012,17.022,27]octacosa-1,3,5,7,9,11,13,15,17,19,22,24,26-tridecaene
CID 142755055
18-phenyl-9-oxa-18,27-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaene
CID 167516002
ethane;11-methyl-[1]benzofuro[3,2-b]quinoline
CID 143798134
3-oxa-23-azahexacyclo[11.11.0.02,10.04,9.016,24.017,22]tetracosa-1(13),2(10),4,6,8,11,14,16(24),17,19,21-undecaene
CID 90219451
18-phenyl-21-oxa-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
CID 118635866
CID 142290538
CID 142290538
N,N-dimethyl-[1]benzofuro[3,2-b]quinolin-11-amine;hydrochloride
CID 51060080
12H-[1]benzofuro[2,3-a]carbazole;ethane
CID 145125553
12H-[1]benzofuro[3,2-a]carbazole;ethane
CID 167453025
21-oxa-18-thia-9-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
CID 118201063
4-oxa-1,25,32-triazanonacyclo[17.14.1.02,18.03,11.05,10.012,17.023,34.024,33.026,31]tetratriaconta-2(18),3(11),5,7,9,12,14,16,19(34),20,22,24,26,28,30,32-hexadecaene
CID 118930657

Frequently Asked Questions

What is the IUPAC name of 9-oxa-12,21,28-triazaheptacyclo[18.8.0.02,10.03,8.011,19.013,18.022,27]octacosa-1(28),2(10),3,5,7,11,13,15,17,19,22,24,26-tridecaene?
The IUPAC name of 9-oxa-12,21,28-triazaheptacyclo[18.8.0.02,10.03,8.011,19.013,18.022,27]octacosa-1(28),2(10),3,5,7,11,13,15,17,19,22,24,26-tridecaene (CID 137277859) is 9-oxa-12,21,28-triazaheptacyclo[18.8.0.02,10.03,8.011,19.013,18.022,27]octacosa-1(28),2(10),3,5,7,11,13,15,17,19,22,24,26-tridecaene.
What is the SMILES notation for 9-oxa-12,21,28-triazaheptacyclo[18.8.0.02,10.03,8.011,19.013,18.022,27]octacosa-1(28),2(10),3,5,7,11,13,15,17,19,22,24,26-tridecaene?
The canonical SMILES for 9-oxa-12,21,28-triazaheptacyclo[18.8.0.02,10.03,8.011,19.013,18.022,27]octacosa-1(28),2(10),3,5,7,11,13,15,17,19,22,24,26-tridecaene is c1ccc2[nH]c3c(nc2c1)c1c2ccccc2oc1c1nc2ccccc2c13.
What is the InChIKey of 9-oxa-12,21,28-triazaheptacyclo[18.8.0.02,10.03,8.011,19.013,18.022,27]octacosa-1(28),2(10),3,5,7,11,13,15,17,19,22,24,26-tridecaene?
The InChIKey is YROBYMKXKJYXMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H13N3O/c1-3-9-15-13(7-1)19-21-22(27-17-11-5-4-10-16(17)26-21)20-14-8-2-6-12-18(14)28-24(20)23(19)25-15/h1-12,26H.
What are the key properties of 9-oxa-12,21,28-triazaheptacyclo[18.8.0.02,10.03,8.011,19.013,18.022,27]octacosa-1(28),2(10),3,5,7,11,13,15,17,19,22,24,26-tridecaene?
9-oxa-12,21,28-triazaheptacyclo[18.8.0.02,10.03,8.011,19.013,18.022,27]octacosa-1(28),2(10),3,5,7,11,13,15,17,19,22,24,26-tridecaene has a molecular weight of 359.39 g/mol, XLogP of 6.32, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-oxa-12,21,28-triazaheptacyclo[18.8.0.02,10.03,8.011,19.013,18.022,27]octacosa-1(28),2(10),3,5,7,11,13,15,17,19,22,24,26-tridecaene is sourced from PubChem (CID 137277859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).