5-(furan-2-yl)-1,2,3,4-tetrahydrobenzo[a]phenanthridine

C21H17NO — CID 1291983

IUPAC5-(furan-2-yl)-1,2,3,4-tetrahydrobenzo[a]phenanthridine
SMILESc1coc(-c2nc3ccc4ccccc4c3c3c2CCCC3)c1
InChIInChI=1S/C21H17NO/c1-2-7-15-14(6-1)11-12-18-20(15)16-8-3-4-9-17(16)21(22-18)19-10-5-13-23-19/h1-2,5-7,10-13H,3-4,8-9H2
InChIKeyIPMMHTUKFPCZHB-UHFFFAOYSA-N
MW299.37 g/mol
LogP5.53
Rot. Bonds1

About 5-(furan-2-yl)-1,2,3,4-tetrahydrobenzo[a]phenanthridine

5-(furan-2-yl)-1,2,3,4-tetrahydrobenzo[a]phenanthridine (PubChem CID 1291983) has the molecular formula C21H17NO and a molecular weight of 299.37 g/mol. Its IUPAC name is 5-(furan-2-yl)-1,2,3,4-tetrahydrobenzo[a]phenanthridine.

Molecular Properties

Compound Name5-(furan-2-yl)-1,2,3,4-tetrahydrobenzo[a]phenanthridine
PubChem CID1291983
Molecular FormulaC21H17NO
Molecular Weight299.37 g/mol
Exact Mass299.13
IUPAC Name5-(furan-2-yl)-1,2,3,4-tetrahydrobenzo[a]phenanthridine
SMILESc1coc(-c2nc3ccc4ccccc4c3c3c2CCCC3)c1
InChIInChI=1S/C21H17NO/c1-2-7-15-14(6-1)11-12-18-20(15)16-8-3-4-9-17(16)21(22-18)19-10-5-13-23-19/h1-2,5-7,10-13H,3-4,8-9H2
InChIKeyIPMMHTUKFPCZHB-UHFFFAOYSA-N
XLogP5.53
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500299.37
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(furan-2-yl)-1,2,3,4-tetrahydrobenzo[a]phenanthridine?
The IUPAC name of 5-(furan-2-yl)-1,2,3,4-tetrahydrobenzo[a]phenanthridine (CID 1291983) is 5-(furan-2-yl)-1,2,3,4-tetrahydrobenzo[a]phenanthridine.
What is the SMILES notation for 5-(furan-2-yl)-1,2,3,4-tetrahydrobenzo[a]phenanthridine?
The canonical SMILES for 5-(furan-2-yl)-1,2,3,4-tetrahydrobenzo[a]phenanthridine is c1coc(-c2nc3ccc4ccccc4c3c3c2CCCC3)c1.
What is the InChIKey of 5-(furan-2-yl)-1,2,3,4-tetrahydrobenzo[a]phenanthridine?
The InChIKey is IPMMHTUKFPCZHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO/c1-2-7-15-14(6-1)11-12-18-20(15)16-8-3-4-9-17(16)21(22-18)19-10-5-13-23-19/h1-2,5-7,10-13H,3-4,8-9H2.
What are the key properties of 5-(furan-2-yl)-1,2,3,4-tetrahydrobenzo[a]phenanthridine?
5-(furan-2-yl)-1,2,3,4-tetrahydrobenzo[a]phenanthridine has a molecular weight of 299.37 g/mol, XLogP of 5.53, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(furan-2-yl)-1,2,3,4-tetrahydrobenzo[a]phenanthridine is sourced from PubChem (CID 1291983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).