19-cyclohexa-1,5-dien-1-yl-11-oxa-15,19-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(16),2(14),3,5,7,9,12,17,20,22,24,26-dodecaen-15-amine

C30H21N3O — CID 163740808

IUPAC19-cyclohexa-1,5-dien-1-yl-11-oxa-15,19-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(16),2(14),3,5,7,9,12,17,20,22,24,26-dodecaen-15-amine
SMILESNn1c2cc3oc4ccccc4c3cc2c2cc3c4ccccc4n(C4=CCCC=C4)c3cc21
InChIInChI=1S/C30H21N3O/c31-33-27-16-26-21(19-10-4-6-12-25(19)32(26)18-8-2-1-3-9-18)14-22(27)23-15-24-20-11-5-7-13-29(20)34-30(24)17-28(23)33/h2,4-17H,1,3,31H2
InChIKeyLHNYDXGIFSGXOQ-UHFFFAOYSA-N
MW439.52 g/mol
LogP7.71
Rot. Bonds1

About 19-cyclohexa-1,5-dien-1-yl-11-oxa-15,19-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(16),2(14),3,5,7,9,12,17,20,22,24,26-dodecaen-15-amine

19-cyclohexa-1,5-dien-1-yl-11-oxa-15,19-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(16),2(14),3,5,7,9,12,17,20,22,24,26-dodecaen-15-amine (PubChem CID 163740808) has the molecular formula C30H21N3O and a molecular weight of 439.52 g/mol. Its IUPAC name is 19-cyclohexa-1,5-dien-1-yl-11-oxa-15,19-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(16),2(14),3,5,7,9,12,17,20,22,24,26-dodecaen-15-amine.

Molecular Properties

Compound Name19-cyclohexa-1,5-dien-1-yl-11-oxa-15,19-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(16),2(14),3,5,7,9,12,17,20,22,24,26-dodecaen-15-amine
PubChem CID163740808
Molecular FormulaC30H21N3O
Molecular Weight439.52 g/mol
Exact Mass439.17
IUPAC Name19-cyclohexa-1,5-dien-1-yl-11-oxa-15,19-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(16),2(14),3,5,7,9,12,17,20,22,24,26-dodecaen-15-amine
SMILESNn1c2cc3oc4ccccc4c3cc2c2cc3c4ccccc4n(C4=CCCC=C4)c3cc21
InChIInChI=1S/C30H21N3O/c31-33-27-16-26-21(19-10-4-6-12-25(19)32(26)18-8-2-1-3-9-18)14-22(27)23-15-24-20-11-5-7-13-29(20)34-30(24)17-28(23)33/h2,4-17H,1,3,31H2
InChIKeyLHNYDXGIFSGXOQ-UHFFFAOYSA-N
XLogP7.71
TPSA49.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.52
LogP ≤ 57.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 19-cyclohexa-1,5-dien-1-yl-11-oxa-15,19-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(16),2(14),3,5,7,9,12,17,20,22,24,26-dodecaen-15-amine with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 19-cyclohexa-1,5-dien-1-yl-11-oxa-15,19-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(16),2(14),3,5,7,9,12,17,20,22,24,26-dodecaen-15-amine?
The IUPAC name of 19-cyclohexa-1,5-dien-1-yl-11-oxa-15,19-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(16),2(14),3,5,7,9,12,17,20,22,24,26-dodecaen-15-amine (CID 163740808) is 19-cyclohexa-1,5-dien-1-yl-11-oxa-15,19-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(16),2(14),3,5,7,9,12,17,20,22,24,26-dodecaen-15-amine.
What is the SMILES notation for 19-cyclohexa-1,5-dien-1-yl-11-oxa-15,19-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(16),2(14),3,5,7,9,12,17,20,22,24,26-dodecaen-15-amine?
The canonical SMILES for 19-cyclohexa-1,5-dien-1-yl-11-oxa-15,19-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(16),2(14),3,5,7,9,12,17,20,22,24,26-dodecaen-15-amine is Nn1c2cc3oc4ccccc4c3cc2c2cc3c4ccccc4n(C4=CCCC=C4)c3cc21.
What is the InChIKey of 19-cyclohexa-1,5-dien-1-yl-11-oxa-15,19-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(16),2(14),3,5,7,9,12,17,20,22,24,26-dodecaen-15-amine?
The InChIKey is LHNYDXGIFSGXOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21N3O/c31-33-27-16-26-21(19-10-4-6-12-25(19)32(26)18-8-2-1-3-9-18)14-22(27)23-15-24-20-11-5-7-13-29(20)34-30(24)17-28(23)33/h2,4-17H,1,3,31H2.
What are the key properties of 19-cyclohexa-1,5-dien-1-yl-11-oxa-15,19-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(16),2(14),3,5,7,9,12,17,20,22,24,26-dodecaen-15-amine?
19-cyclohexa-1,5-dien-1-yl-11-oxa-15,19-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(16),2(14),3,5,7,9,12,17,20,22,24,26-dodecaen-15-amine has a molecular weight of 439.52 g/mol, XLogP of 7.71, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 19-cyclohexa-1,5-dien-1-yl-11-oxa-15,19-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(16),2(14),3,5,7,9,12,17,20,22,24,26-dodecaen-15-amine is sourced from PubChem (CID 163740808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).