23-oxa-4-azahexacyclo[17.3.1.05,22.06,11.012,21.015,20]tricosa-1(22),2,4,6,8,10,12(21),13,15(20),16,18-undecaene

C21H11NO — CID 176764976

IUPAC23-oxa-4-azahexacyclo[17.3.1.05,22.06,11.012,21.015,20]tricosa-1(22),2,4,6,8,10,12(21),13,15(20),16,18-undecaene
SMILESc1cc2c3c(c1)ccc1c4ccccc4c4nccc(c4c13)O2
InChIInChI=1S/C21H11NO/c1-2-6-15-13(5-1)14-9-8-12-4-3-7-16-18(12)19(14)20-17(23-16)10-11-22-21(15)20/h1-11H
InChIKeyHPYDRQTVMKOHSO-UHFFFAOYSA-N
MW293.32 g/mol
LogP5.80
Rot. Bonds

About 23-oxa-4-azahexacyclo[17.3.1.05,22.06,11.012,21.015,20]tricosa-1(22),2,4,6,8,10,12(21),13,15(20),16,18-undecaene

23-oxa-4-azahexacyclo[17.3.1.05,22.06,11.012,21.015,20]tricosa-1(22),2,4,6,8,10,12(21),13,15(20),16,18-undecaene (PubChem CID 176764976) has the molecular formula C21H11NO and a molecular weight of 293.32 g/mol. Its IUPAC name is 23-oxa-4-azahexacyclo[17.3.1.05,22.06,11.012,21.015,20]tricosa-1(22),2,4,6,8,10,12(21),13,15(20),16,18-undecaene.

Molecular Properties

Compound Name23-oxa-4-azahexacyclo[17.3.1.05,22.06,11.012,21.015,20]tricosa-1(22),2,4,6,8,10,12(21),13,15(20),16,18-undecaene
PubChem CID176764976
Molecular FormulaC21H11NO
Molecular Weight293.32 g/mol
Exact Mass293.08
IUPAC Name23-oxa-4-azahexacyclo[17.3.1.05,22.06,11.012,21.015,20]tricosa-1(22),2,4,6,8,10,12(21),13,15(20),16,18-undecaene
SMILESc1cc2c3c(c1)ccc1c4ccccc4c4nccc(c4c13)O2
InChIInChI=1S/C21H11NO/c1-2-6-15-13(5-1)14-9-8-12-4-3-7-16-18(12)19(14)20-17(23-16)10-11-22-21(15)20/h1-11H
InChIKeyHPYDRQTVMKOHSO-UHFFFAOYSA-N
XLogP5.80
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500293.32
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 23-oxa-4-azahexacyclo[17.3.1.05,22.06,11.012,21.015,20]tricosa-1(22),2,4,6,8,10,12(21),13,15(20),16,18-undecaene with MolForge

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Related Compounds

nonacyclo[14.14.2.02,15.03,12.04,9.05,30.020,32.021,26.027,31]dotriaconta-1(30),2(15),3(12),4(9),5,7,10,13,16,18,20(32),21,23,25,27(31),28-hexadecaene
CID 21087978
13-azaheptacyclo[14.10.2.02,11.04,9.012,28.017,22.023,27]octacosa-1(26),2,4,6,8,10,12,14,16(28),17,19,21,23(27),24-tetradecaene
CID 176656067
benzo[e]pyrene
CID 9128
9,11-diazahexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1(23),2,4,6,8(24),9,11,13,15,17,19,21-dodecaene
CID 171757256
decacyclo[27.5.2.02,19.04,17.05,10.011,16.020,33.023,32.026,31.030,34]hexatriaconta-1,3,5,7,9,11,13,15,17,19,21,23(32),24,26(31),27,29,33,35-octadecaene
CID 102147031
4,5-dimethylphenanthro[9,10-b]pyridine
CID 140895992
hexacyclo[12.8.0.02,7.03,21.08,13.017,22]docosa-1(14),2(7),3,5,8,10,12,15,17(22),18,20-undecaene
CID 21087955
octacyclo[16.12.0.02,15.03,12.04,29.05,10.019,24.025,30]triaconta-1(18),2(15),3,5,7,9,11,13,16,19,21,23,25(30),26,28-pentadecaene
CID 21083063
decacyclo[19.13.1.122,26.02,7.03,20.04,17.05,14.06,11.031,35.030,36]hexatriaconta-1(34),2,4(17),5(14),6(11),7,9,12,15,18,20,22,24,26(36),27,29,31(35),32-octadecaene
CID 14087516
9-methoxy-3-azapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(18),2,4,6(20),7,9,11,13,15(19),16-decaene
CID 166001806
6,9-diazapentacyclo[12.8.0.02,11.05,10.015,20]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene
CID 87476732
benzo[e]pyrene;phenazine
CID 174928113

Frequently Asked Questions

What is the IUPAC name of 23-oxa-4-azahexacyclo[17.3.1.05,22.06,11.012,21.015,20]tricosa-1(22),2,4,6,8,10,12(21),13,15(20),16,18-undecaene?
The IUPAC name of 23-oxa-4-azahexacyclo[17.3.1.05,22.06,11.012,21.015,20]tricosa-1(22),2,4,6,8,10,12(21),13,15(20),16,18-undecaene (CID 176764976) is 23-oxa-4-azahexacyclo[17.3.1.05,22.06,11.012,21.015,20]tricosa-1(22),2,4,6,8,10,12(21),13,15(20),16,18-undecaene.
What is the SMILES notation for 23-oxa-4-azahexacyclo[17.3.1.05,22.06,11.012,21.015,20]tricosa-1(22),2,4,6,8,10,12(21),13,15(20),16,18-undecaene?
The canonical SMILES for 23-oxa-4-azahexacyclo[17.3.1.05,22.06,11.012,21.015,20]tricosa-1(22),2,4,6,8,10,12(21),13,15(20),16,18-undecaene is c1cc2c3c(c1)ccc1c4ccccc4c4nccc(c4c13)O2.
What is the InChIKey of 23-oxa-4-azahexacyclo[17.3.1.05,22.06,11.012,21.015,20]tricosa-1(22),2,4,6,8,10,12(21),13,15(20),16,18-undecaene?
The InChIKey is HPYDRQTVMKOHSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H11NO/c1-2-6-15-13(5-1)14-9-8-12-4-3-7-16-18(12)19(14)20-17(23-16)10-11-22-21(15)20/h1-11H.
What are the key properties of 23-oxa-4-azahexacyclo[17.3.1.05,22.06,11.012,21.015,20]tricosa-1(22),2,4,6,8,10,12(21),13,15(20),16,18-undecaene?
23-oxa-4-azahexacyclo[17.3.1.05,22.06,11.012,21.015,20]tricosa-1(22),2,4,6,8,10,12(21),13,15(20),16,18-undecaene has a molecular weight of 293.32 g/mol, XLogP of 5.80, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 23-oxa-4-azahexacyclo[17.3.1.05,22.06,11.012,21.015,20]tricosa-1(22),2,4,6,8,10,12(21),13,15(20),16,18-undecaene is sourced from PubChem (CID 176764976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).