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

C25H22FNO — CID 2921508

IUPAC5-(4-fluorophenyl)-3,3-dimethyl-2,4,5,6-tetrahydrobenzo[a]phenanthridin-1-one
SMILESCC1(C)CC(=O)C2=C(C1)C(c1ccc(F)cc1)Nc1ccc3ccccc3c12
InChIInChI=1S/C25H22FNO/c1-25(2)13-19-23(21(28)14-25)22-18-6-4-3-5-15(18)9-12-20(22)27-24(19)16-7-10-17(26)11-8-16/h3-12,24,27H,13-14H2,1-2H3
InChIKeyCSHZGKLGCKVZRL-UHFFFAOYSA-N
MW371.46 g/mol
LogP6.29
Rot. Bonds1

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

5-(4-fluorophenyl)-3,3-dimethyl-2,4,5,6-tetrahydrobenzo[a]phenanthridin-1-one (PubChem CID 2921508) has the molecular formula C25H22FNO and a molecular weight of 371.46 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-3,3-dimethyl-2,4,5,6-tetrahydrobenzo[a]phenanthridin-1-one.

Molecular Properties

Compound Name5-(4-fluorophenyl)-3,3-dimethyl-2,4,5,6-tetrahydrobenzo[a]phenanthridin-1-one
PubChem CID2921508
Molecular FormulaC25H22FNO
Molecular Weight371.46 g/mol
Exact Mass371.17
IUPAC Name5-(4-fluorophenyl)-3,3-dimethyl-2,4,5,6-tetrahydrobenzo[a]phenanthridin-1-one
SMILESCC1(C)CC(=O)C2=C(C1)C(c1ccc(F)cc1)Nc1ccc3ccccc3c12
InChIInChI=1S/C25H22FNO/c1-25(2)13-19-23(21(28)14-25)22-18-6-4-3-5-15(18)9-12-20(22)27-24(19)16-7-10-17(26)11-8-16/h3-12,24,27H,13-14H2,1-2H3
InChIKeyCSHZGKLGCKVZRL-UHFFFAOYSA-N
XLogP6.29
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.46
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-3,3-dimethyl-2,4,5,6-tetrahydrobenzo[a]phenanthridin-1-one?
The IUPAC name of 5-(4-fluorophenyl)-3,3-dimethyl-2,4,5,6-tetrahydrobenzo[a]phenanthridin-1-one (CID 2921508) is 5-(4-fluorophenyl)-3,3-dimethyl-2,4,5,6-tetrahydrobenzo[a]phenanthridin-1-one.
What is the SMILES notation for 5-(4-fluorophenyl)-3,3-dimethyl-2,4,5,6-tetrahydrobenzo[a]phenanthridin-1-one?
The canonical SMILES for 5-(4-fluorophenyl)-3,3-dimethyl-2,4,5,6-tetrahydrobenzo[a]phenanthridin-1-one is CC1(C)CC(=O)C2=C(C1)C(c1ccc(F)cc1)Nc1ccc3ccccc3c12.
What is the InChIKey of 5-(4-fluorophenyl)-3,3-dimethyl-2,4,5,6-tetrahydrobenzo[a]phenanthridin-1-one?
The InChIKey is CSHZGKLGCKVZRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FNO/c1-25(2)13-19-23(21(28)14-25)22-18-6-4-3-5-15(18)9-12-20(22)27-24(19)16-7-10-17(26)11-8-16/h3-12,24,27H,13-14H2,1-2H3.
What are the key properties of 5-(4-fluorophenyl)-3,3-dimethyl-2,4,5,6-tetrahydrobenzo[a]phenanthridin-1-one?
5-(4-fluorophenyl)-3,3-dimethyl-2,4,5,6-tetrahydrobenzo[a]phenanthridin-1-one has a molecular weight of 371.46 g/mol, XLogP of 6.29, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-3,3-dimethyl-2,4,5,6-tetrahydrobenzo[a]phenanthridin-1-one is sourced from PubChem (CID 2921508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).