9-(5-methylfuran-2-yl)-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8(20),9,11,13,15,17-nonaen-19-one

C23H14N2O2 — CID 8016477

IUPAC9-(5-methylfuran-2-yl)-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8(20),9,11,13,15,17-nonaen-19-one
SMILESCc1ccc(-c2cnc3c4ccccc4c(=O)n4c5ccccc5c2c34)o1
InChIInChI=1S/C23H14N2O2/c1-13-10-11-19(27-13)17-12-24-21-14-6-2-3-7-15(14)23(26)25-18-9-5-4-8-16(18)20(17)22(21)25/h2-12H,1H3
InChIKeyOANRQQKRJOFZQJ-UHFFFAOYSA-N
MW350.38 g/mol
LogP5.16
Rot. Bonds1

About 9-(5-methylfuran-2-yl)-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8(20),9,11,13,15,17-nonaen-19-one

9-(5-methylfuran-2-yl)-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8(20),9,11,13,15,17-nonaen-19-one (PubChem CID 8016477) has the molecular formula C23H14N2O2 and a molecular weight of 350.38 g/mol. Its IUPAC name is 9-(5-methylfuran-2-yl)-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8(20),9,11,13,15,17-nonaen-19-one.

Molecular Properties

Compound Name9-(5-methylfuran-2-yl)-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8(20),9,11,13,15,17-nonaen-19-one
PubChem CID8016477
Molecular FormulaC23H14N2O2
Molecular Weight350.38 g/mol
Exact Mass350.11
IUPAC Name9-(5-methylfuran-2-yl)-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8(20),9,11,13,15,17-nonaen-19-one
SMILESCc1ccc(-c2cnc3c4ccccc4c(=O)n4c5ccccc5c2c34)o1
InChIInChI=1S/C23H14N2O2/c1-13-10-11-19(27-13)17-12-24-21-14-6-2-3-7-15(14)23(26)25-18-9-5-4-8-16(18)20(17)22(21)25/h2-12H,1H3
InChIKeyOANRQQKRJOFZQJ-UHFFFAOYSA-N
XLogP5.16
TPSA47.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.38
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 9-(5-methylfuran-2-yl)-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8(20),9,11,13,15,17-nonaen-19-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-(5-methylfuran-2-yl)-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8(20),9,11,13,15,17-nonaen-19-one?
The IUPAC name of 9-(5-methylfuran-2-yl)-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8(20),9,11,13,15,17-nonaen-19-one (CID 8016477) is 9-(5-methylfuran-2-yl)-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8(20),9,11,13,15,17-nonaen-19-one.
What is the SMILES notation for 9-(5-methylfuran-2-yl)-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8(20),9,11,13,15,17-nonaen-19-one?
The canonical SMILES for 9-(5-methylfuran-2-yl)-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8(20),9,11,13,15,17-nonaen-19-one is Cc1ccc(-c2cnc3c4ccccc4c(=O)n4c5ccccc5c2c34)o1.
What is the InChIKey of 9-(5-methylfuran-2-yl)-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8(20),9,11,13,15,17-nonaen-19-one?
The InChIKey is OANRQQKRJOFZQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14N2O2/c1-13-10-11-19(27-13)17-12-24-21-14-6-2-3-7-15(14)23(26)25-18-9-5-4-8-16(18)20(17)22(21)25/h2-12H,1H3.
What are the key properties of 9-(5-methylfuran-2-yl)-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8(20),9,11,13,15,17-nonaen-19-one?
9-(5-methylfuran-2-yl)-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8(20),9,11,13,15,17-nonaen-19-one has a molecular weight of 350.38 g/mol, XLogP of 5.16, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(5-methylfuran-2-yl)-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8(20),9,11,13,15,17-nonaen-19-one is sourced from PubChem (CID 8016477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).