5-[4-[(2-fluorophenyl)methoxy]phenyl]-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one

C32H28FNO2 — CID 3902837

IUPAC5-[4-[(2-fluorophenyl)methoxy]phenyl]-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
SMILESCC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)NC2c1ccc(OCc2ccccc2F)cc1
InChIInChI=1S/C32H28FNO2/c1-32(2)17-25-29-24-9-5-3-7-20(24)13-16-27(29)34-31(30(25)28(35)18-32)21-11-14-23(15-12-21)36-19-22-8-4-6-10-26(22)33/h3-16,31,34H,17-19H2,1-2H3
InChIKeyZDUBPVNPHSVQDJ-UHFFFAOYSA-N
MW477.58 g/mol
LogP7.87
Rot. Bonds4

About 5-[4-[(2-fluorophenyl)methoxy]phenyl]-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one

5-[4-[(2-fluorophenyl)methoxy]phenyl]-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one (PubChem CID 3902837) has the molecular formula C32H28FNO2 and a molecular weight of 477.58 g/mol. Its IUPAC name is 5-[4-[(2-fluorophenyl)methoxy]phenyl]-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one.

Molecular Properties

Compound Name5-[4-[(2-fluorophenyl)methoxy]phenyl]-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
PubChem CID3902837
Molecular FormulaC32H28FNO2
Molecular Weight477.58 g/mol
Exact Mass477.21
IUPAC Name5-[4-[(2-fluorophenyl)methoxy]phenyl]-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
SMILESCC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)NC2c1ccc(OCc2ccccc2F)cc1
InChIInChI=1S/C32H28FNO2/c1-32(2)17-25-29-24-9-5-3-7-20(24)13-16-27(29)34-31(30(25)28(35)18-32)21-11-14-23(15-12-21)36-19-22-8-4-6-10-26(22)33/h3-16,31,34H,17-19H2,1-2H3
InChIKeyZDUBPVNPHSVQDJ-UHFFFAOYSA-N
XLogP7.87
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.58
LogP ≤ 57.87
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]-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one?
The IUPAC name of 5-[4-[(2-fluorophenyl)methoxy]phenyl]-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one (CID 3902837) is 5-[4-[(2-fluorophenyl)methoxy]phenyl]-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one.
What is the SMILES notation for 5-[4-[(2-fluorophenyl)methoxy]phenyl]-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one?
The canonical SMILES for 5-[4-[(2-fluorophenyl)methoxy]phenyl]-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one is CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)NC2c1ccc(OCc2ccccc2F)cc1.
What is the InChIKey of 5-[4-[(2-fluorophenyl)methoxy]phenyl]-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one?
The InChIKey is ZDUBPVNPHSVQDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28FNO2/c1-32(2)17-25-29-24-9-5-3-7-20(24)13-16-27(29)34-31(30(25)28(35)18-32)21-11-14-23(15-12-21)36-19-22-8-4-6-10-26(22)33/h3-16,31,34H,17-19H2,1-2H3.
What are the key properties of 5-[4-[(2-fluorophenyl)methoxy]phenyl]-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one?
5-[4-[(2-fluorophenyl)methoxy]phenyl]-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one has a molecular weight of 477.58 g/mol, XLogP of 7.87, 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]-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one is sourced from PubChem (CID 3902837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).