5-[4-[(2-fluorophenyl)methoxy]phenyl]-3-methyl-1,2,3,4-tetrahydrobenzo[a]phenanthridine

C31H26FNO — CID 4042927

IUPAC5-[4-[(2-fluorophenyl)methoxy]phenyl]-3-methyl-1,2,3,4-tetrahydrobenzo[a]phenanthridine
SMILESCC1CCc2c(c(-c3ccc(OCc4ccccc4F)cc3)nc3ccc4ccccc4c23)C1
InChIInChI=1S/C31H26FNO/c1-20-10-16-26-27(18-20)31(33-29-17-13-21-6-2-4-8-25(21)30(26)29)22-11-14-24(15-12-22)34-19-23-7-3-5-9-28(23)32/h2-9,11-15,17,20H,10,16,18-19H2,1H3
InChIKeyGQKITBQIWIUBLA-UHFFFAOYSA-N
MW447.55 g/mol
LogP7.90
Rot. Bonds4

About 5-[4-[(2-fluorophenyl)methoxy]phenyl]-3-methyl-1,2,3,4-tetrahydrobenzo[a]phenanthridine

5-[4-[(2-fluorophenyl)methoxy]phenyl]-3-methyl-1,2,3,4-tetrahydrobenzo[a]phenanthridine (PubChem CID 4042927) has the molecular formula C31H26FNO and a molecular weight of 447.55 g/mol. Its IUPAC name is 5-[4-[(2-fluorophenyl)methoxy]phenyl]-3-methyl-1,2,3,4-tetrahydrobenzo[a]phenanthridine.

Molecular Properties

Compound Name5-[4-[(2-fluorophenyl)methoxy]phenyl]-3-methyl-1,2,3,4-tetrahydrobenzo[a]phenanthridine
PubChem CID4042927
Molecular FormulaC31H26FNO
Molecular Weight447.55 g/mol
Exact Mass447.20
IUPAC Name5-[4-[(2-fluorophenyl)methoxy]phenyl]-3-methyl-1,2,3,4-tetrahydrobenzo[a]phenanthridine
SMILESCC1CCc2c(c(-c3ccc(OCc4ccccc4F)cc3)nc3ccc4ccccc4c23)C1
InChIInChI=1S/C31H26FNO/c1-20-10-16-26-27(18-20)31(33-29-17-13-21-6-2-4-8-25(21)30(26)29)22-11-14-24(15-12-22)34-19-23-7-3-5-9-28(23)32/h2-9,11-15,17,20H,10,16,18-19H2,1H3
InChIKeyGQKITBQIWIUBLA-UHFFFAOYSA-N
XLogP7.90
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.55
LogP ≤ 57.90
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-[4-[(2-fluorophenyl)methoxy]phenyl]-3-methyl-1,2,3,4-tetrahydrobenzo[a]phenanthridine?
The IUPAC name of 5-[4-[(2-fluorophenyl)methoxy]phenyl]-3-methyl-1,2,3,4-tetrahydrobenzo[a]phenanthridine (CID 4042927) is 5-[4-[(2-fluorophenyl)methoxy]phenyl]-3-methyl-1,2,3,4-tetrahydrobenzo[a]phenanthridine.
What is the SMILES notation for 5-[4-[(2-fluorophenyl)methoxy]phenyl]-3-methyl-1,2,3,4-tetrahydrobenzo[a]phenanthridine?
The canonical SMILES for 5-[4-[(2-fluorophenyl)methoxy]phenyl]-3-methyl-1,2,3,4-tetrahydrobenzo[a]phenanthridine is CC1CCc2c(c(-c3ccc(OCc4ccccc4F)cc3)nc3ccc4ccccc4c23)C1.
What is the InChIKey of 5-[4-[(2-fluorophenyl)methoxy]phenyl]-3-methyl-1,2,3,4-tetrahydrobenzo[a]phenanthridine?
The InChIKey is GQKITBQIWIUBLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26FNO/c1-20-10-16-26-27(18-20)31(33-29-17-13-21-6-2-4-8-25(21)30(26)29)22-11-14-24(15-12-22)34-19-23-7-3-5-9-28(23)32/h2-9,11-15,17,20H,10,16,18-19H2,1H3.
What are the key properties of 5-[4-[(2-fluorophenyl)methoxy]phenyl]-3-methyl-1,2,3,4-tetrahydrobenzo[a]phenanthridine?
5-[4-[(2-fluorophenyl)methoxy]phenyl]-3-methyl-1,2,3,4-tetrahydrobenzo[a]phenanthridine has a molecular weight of 447.55 g/mol, XLogP of 7.90, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(2-fluorophenyl)methoxy]phenyl]-3-methyl-1,2,3,4-tetrahydrobenzo[a]phenanthridine is sourced from PubChem (CID 4042927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).