5-[4-[(2-fluorophenyl)methoxy]phenyl]-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one

C30H24FNO2 — CID 4241073

IUPAC5-[4-[(2-fluorophenyl)methoxy]phenyl]-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one
SMILESO=C1CCCC2=C1C(c1ccc(OCc3ccccc3F)cc1)Nc1ccc3ccccc3c12
InChIInChI=1S/C30H24FNO2/c31-25-10-4-2-7-21(25)18-34-22-15-12-20(13-16-22)30-29-24(9-5-11-27(29)33)28-23-8-3-1-6-19(23)14-17-26(28)32-30/h1-4,6-8,10,12-17,30,32H,5,9,11,18H2
InChIKeyGNCZFYYXNDJFPJ-UHFFFAOYSA-N
MW449.53 g/mol
LogP7.23
Rot. Bonds4

About 5-[4-[(2-fluorophenyl)methoxy]phenyl]-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one

5-[4-[(2-fluorophenyl)methoxy]phenyl]-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one (PubChem CID 4241073) has the molecular formula C30H24FNO2 and a molecular weight of 449.53 g/mol. Its IUPAC name is 5-[4-[(2-fluorophenyl)methoxy]phenyl]-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one.

Molecular Properties

Compound Name5-[4-[(2-fluorophenyl)methoxy]phenyl]-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one
PubChem CID4241073
Molecular FormulaC30H24FNO2
Molecular Weight449.53 g/mol
Exact Mass449.18
IUPAC Name5-[4-[(2-fluorophenyl)methoxy]phenyl]-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one
SMILESO=C1CCCC2=C1C(c1ccc(OCc3ccccc3F)cc1)Nc1ccc3ccccc3c12
InChIInChI=1S/C30H24FNO2/c31-25-10-4-2-7-21(25)18-34-22-15-12-20(13-16-22)30-29-24(9-5-11-27(29)33)28-23-8-3-1-6-19(23)14-17-26(28)32-30/h1-4,6-8,10,12-17,30,32H,5,9,11,18H2
InChIKeyGNCZFYYXNDJFPJ-UHFFFAOYSA-N
XLogP7.23
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.53
LogP ≤ 57.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[(2-fluorophenyl)methoxy]phenyl]-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one?
The IUPAC name of 5-[4-[(2-fluorophenyl)methoxy]phenyl]-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one (CID 4241073) is 5-[4-[(2-fluorophenyl)methoxy]phenyl]-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one.
What is the SMILES notation for 5-[4-[(2-fluorophenyl)methoxy]phenyl]-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one?
The canonical SMILES for 5-[4-[(2-fluorophenyl)methoxy]phenyl]-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one is O=C1CCCC2=C1C(c1ccc(OCc3ccccc3F)cc1)Nc1ccc3ccccc3c12.
What is the InChIKey of 5-[4-[(2-fluorophenyl)methoxy]phenyl]-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one?
The InChIKey is GNCZFYYXNDJFPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24FNO2/c31-25-10-4-2-7-21(25)18-34-22-15-12-20(13-16-22)30-29-24(9-5-11-27(29)33)28-23-8-3-1-6-19(23)14-17-26(28)32-30/h1-4,6-8,10,12-17,30,32H,5,9,11,18H2.
What are the key properties of 5-[4-[(2-fluorophenyl)methoxy]phenyl]-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one?
5-[4-[(2-fluorophenyl)methoxy]phenyl]-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one has a molecular weight of 449.53 g/mol, XLogP of 7.23, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(2-fluorophenyl)methoxy]phenyl]-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one is sourced from PubChem (CID 4241073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).