2-oxa-17-azaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),3(16),4,6,8,10,12,14,19,21,23,25,27,29-tetradecaene

C28H17NO — CID 15093543

IUPAC2-oxa-17-azaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),3(16),4,6,8,10,12,14,19,21,23,25,27,29-tetradecaene
SMILESc1ccc2c(c1)c1c(c3ccccc32)Oc2c(c3ccccc3c3ccccc23)N1
InChIInChI=1S/C28H17NO/c1-5-13-21-17(9-1)19-11-3-7-15-23(19)27-25(21)29-26-22-14-6-2-10-18(22)20-12-4-8-16-24(20)28(26)30-27/h1-16,29H
InChIKeyUNWBYXKTLQLRNZ-UHFFFAOYSA-N
MW383.45 g/mol
LogP8.15
Rot. Bonds

About 2-oxa-17-azaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),3(16),4,6,8,10,12,14,19,21,23,25,27,29-tetradecaene

2-oxa-17-azaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),3(16),4,6,8,10,12,14,19,21,23,25,27,29-tetradecaene (PubChem CID 15093543) has the molecular formula C28H17NO and a molecular weight of 383.45 g/mol. Its IUPAC name is 2-oxa-17-azaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),3(16),4,6,8,10,12,14,19,21,23,25,27,29-tetradecaene.

Molecular Properties

Compound Name2-oxa-17-azaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),3(16),4,6,8,10,12,14,19,21,23,25,27,29-tetradecaene
PubChem CID15093543
Molecular FormulaC28H17NO
Molecular Weight383.45 g/mol
Exact Mass383.13
IUPAC Name2-oxa-17-azaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),3(16),4,6,8,10,12,14,19,21,23,25,27,29-tetradecaene
SMILESc1ccc2c(c1)c1c(c3ccccc32)Oc2c(c3ccccc3c3ccccc23)N1
InChIInChI=1S/C28H17NO/c1-5-13-21-17(9-1)19-11-3-7-15-23(19)27-25(21)29-26-22-14-6-2-10-18(22)20-12-4-8-16-24(20)28(26)30-27/h1-16,29H
InChIKeyUNWBYXKTLQLRNZ-UHFFFAOYSA-N
XLogP8.15
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.45
LogP ≤ 58.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-oxa-17-azaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),3(16),4,6,8,10,12,14,19,21,23,25,27,29-tetradecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-oxa-17-azaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),3(16),4,6,8,10,12,14,19,21,23,25,27,29-tetradecaene?
The IUPAC name of 2-oxa-17-azaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),3(16),4,6,8,10,12,14,19,21,23,25,27,29-tetradecaene (CID 15093543) is 2-oxa-17-azaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),3(16),4,6,8,10,12,14,19,21,23,25,27,29-tetradecaene.
What is the SMILES notation for 2-oxa-17-azaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),3(16),4,6,8,10,12,14,19,21,23,25,27,29-tetradecaene?
The canonical SMILES for 2-oxa-17-azaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),3(16),4,6,8,10,12,14,19,21,23,25,27,29-tetradecaene is c1ccc2c(c1)c1c(c3ccccc32)Oc2c(c3ccccc3c3ccccc23)N1.
What is the InChIKey of 2-oxa-17-azaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),3(16),4,6,8,10,12,14,19,21,23,25,27,29-tetradecaene?
The InChIKey is UNWBYXKTLQLRNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H17NO/c1-5-13-21-17(9-1)19-11-3-7-15-23(19)27-25(21)29-26-22-14-6-2-10-18(22)20-12-4-8-16-24(20)28(26)30-27/h1-16,29H.
What are the key properties of 2-oxa-17-azaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),3(16),4,6,8,10,12,14,19,21,23,25,27,29-tetradecaene?
2-oxa-17-azaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),3(16),4,6,8,10,12,14,19,21,23,25,27,29-tetradecaene has a molecular weight of 383.45 g/mol, XLogP of 8.15, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxa-17-azaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),3(16),4,6,8,10,12,14,19,21,23,25,27,29-tetradecaene is sourced from PubChem (CID 15093543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).