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

C32H28FNO2 — CID 4268761

IUPAC5-[3-[(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)NC2c1cccc(OCc2ccccc2F)c1
InChIInChI=1S/C32H28FNO2/c1-32(2)17-25-29-24-12-5-3-8-20(24)14-15-27(29)34-31(30(25)28(35)18-32)21-10-7-11-23(16-21)36-19-22-9-4-6-13-26(22)33/h3-16,31,34H,17-19H2,1-2H3
InChIKeyAWMCIGGIJAPHTE-UHFFFAOYSA-N
MW477.58 g/mol
LogP7.87
Rot. Bonds4

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

5-[3-[(2-fluorophenyl)methoxy]phenyl]-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one (PubChem CID 4268761) has the molecular formula C32H28FNO2 and a molecular weight of 477.58 g/mol. Its IUPAC name is 5-[3-[(2-fluorophenyl)methoxy]phenyl]-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one.

Molecular Properties

Compound Name5-[3-[(2-fluorophenyl)methoxy]phenyl]-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
PubChem CID4268761
Molecular FormulaC32H28FNO2
Molecular Weight477.58 g/mol
Exact Mass477.21
IUPAC Name5-[3-[(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)NC2c1cccc(OCc2ccccc2F)c1
InChIInChI=1S/C32H28FNO2/c1-32(2)17-25-29-24-12-5-3-8-20(24)14-15-27(29)34-31(30(25)28(35)18-32)21-10-7-11-23(16-21)36-19-22-9-4-6-13-26(22)33/h3-16,31,34H,17-19H2,1-2H3
InChIKeyAWMCIGGIJAPHTE-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-[3-[(2-fluorophenyl)methoxy]phenyl]-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one?
The IUPAC name of 5-[3-[(2-fluorophenyl)methoxy]phenyl]-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one (CID 4268761) is 5-[3-[(2-fluorophenyl)methoxy]phenyl]-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one.
What is the SMILES notation for 5-[3-[(2-fluorophenyl)methoxy]phenyl]-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one?
The canonical SMILES for 5-[3-[(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)NC2c1cccc(OCc2ccccc2F)c1.
What is the InChIKey of 5-[3-[(2-fluorophenyl)methoxy]phenyl]-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one?
The InChIKey is AWMCIGGIJAPHTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28FNO2/c1-32(2)17-25-29-24-12-5-3-8-20(24)14-15-27(29)34-31(30(25)28(35)18-32)21-10-7-11-23(16-21)36-19-22-9-4-6-13-26(22)33/h3-16,31,34H,17-19H2,1-2H3.
What are the key properties of 5-[3-[(2-fluorophenyl)methoxy]phenyl]-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one?
5-[3-[(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-[3-[(2-fluorophenyl)methoxy]phenyl]-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one is sourced from PubChem (CID 4268761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).