2,2-dimethyl-5-(5-methylfuran-2-yl)-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one

C24H23NO2 — CID 3107511

IUPAC2,2-dimethyl-5-(5-methylfuran-2-yl)-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
SMILESCc1ccc(C2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)o1
InChIInChI=1S/C24H23NO2/c1-14-8-11-20(27-14)23-22-17(12-24(2,3)13-19(22)26)21-16-7-5-4-6-15(16)9-10-18(21)25-23/h4-11,23,25H,12-13H2,1-3H3
InChIKeyCRRDAXPCCFEKBN-UHFFFAOYSA-N
MW357.45 g/mol
LogP6.05
Rot. Bonds1

About 2,2-dimethyl-5-(5-methylfuran-2-yl)-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one

2,2-dimethyl-5-(5-methylfuran-2-yl)-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one (PubChem CID 3107511) has the molecular formula C24H23NO2 and a molecular weight of 357.45 g/mol. Its IUPAC name is 2,2-dimethyl-5-(5-methylfuran-2-yl)-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one.

Molecular Properties

Compound Name2,2-dimethyl-5-(5-methylfuran-2-yl)-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
PubChem CID3107511
Molecular FormulaC24H23NO2
Molecular Weight357.45 g/mol
Exact Mass357.17
IUPAC Name2,2-dimethyl-5-(5-methylfuran-2-yl)-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
SMILESCc1ccc(C2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)o1
InChIInChI=1S/C24H23NO2/c1-14-8-11-20(27-14)23-22-17(12-24(2,3)13-19(22)26)21-16-7-5-4-6-15(16)9-10-18(21)25-23/h4-11,23,25H,12-13H2,1-3H3
InChIKeyCRRDAXPCCFEKBN-UHFFFAOYSA-N
XLogP6.05
TPSA42.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.45
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5-(5-methylfuran-2-yl)-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one?
The IUPAC name of 2,2-dimethyl-5-(5-methylfuran-2-yl)-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one (CID 3107511) is 2,2-dimethyl-5-(5-methylfuran-2-yl)-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one.
What is the SMILES notation for 2,2-dimethyl-5-(5-methylfuran-2-yl)-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one?
The canonical SMILES for 2,2-dimethyl-5-(5-methylfuran-2-yl)-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one is Cc1ccc(C2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)o1.
What is the InChIKey of 2,2-dimethyl-5-(5-methylfuran-2-yl)-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one?
The InChIKey is CRRDAXPCCFEKBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23NO2/c1-14-8-11-20(27-14)23-22-17(12-24(2,3)13-19(22)26)21-16-7-5-4-6-15(16)9-10-18(21)25-23/h4-11,23,25H,12-13H2,1-3H3.
What are the key properties of 2,2-dimethyl-5-(5-methylfuran-2-yl)-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one?
2,2-dimethyl-5-(5-methylfuran-2-yl)-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one has a molecular weight of 357.45 g/mol, XLogP of 6.05, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-(5-methylfuran-2-yl)-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one is sourced from PubChem (CID 3107511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).