8-[3-[fluoro-(3-pyridin-2-ylphenyl)methyl]phenyl]-13,13-dimethyl-[1]benzofuro[3,2-a]acridine

C39H29FN2O — CID 162482939

IUPAC8-[3-[fluoro-(3-pyridin-2-ylphenyl)methyl]phenyl]-13,13-dimethyl-[1]benzofuro[3,2-a]acridine
SMILESCC1(C)c2ccccc2N(c2cccc(C(F)c3cccc(-c4ccccn4)c3)c2)c2ccc3oc4ccccc4c3c21
InChIInChI=1S/C39H29FN2O/c1-39(2)30-16-4-5-18-32(30)42(33-20-21-35-36(37(33)39)29-15-3-6-19-34(29)43-35)28-14-10-13-27(24-28)38(40)26-12-9-11-25(23-26)31-17-7-8-22-41-31/h3-24,38H,1-2H3
InChIKeyDNFKIJPZIMYATO-UHFFFAOYSA-N
MW560.67 g/mol
LogP10.82
Rot. Bonds4

About 8-[3-[fluoro-(3-pyridin-2-ylphenyl)methyl]phenyl]-13,13-dimethyl-[1]benzofuro[3,2-a]acridine

8-[3-[fluoro-(3-pyridin-2-ylphenyl)methyl]phenyl]-13,13-dimethyl-[1]benzofuro[3,2-a]acridine (PubChem CID 162482939) has the molecular formula C39H29FN2O and a molecular weight of 560.67 g/mol. Its IUPAC name is 8-[3-[fluoro-(3-pyridin-2-ylphenyl)methyl]phenyl]-13,13-dimethyl-[1]benzofuro[3,2-a]acridine.

Molecular Properties

Compound Name8-[3-[fluoro-(3-pyridin-2-ylphenyl)methyl]phenyl]-13,13-dimethyl-[1]benzofuro[3,2-a]acridine
PubChem CID162482939
Molecular FormulaC39H29FN2O
Molecular Weight560.67 g/mol
Exact Mass560.23
IUPAC Name8-[3-[fluoro-(3-pyridin-2-ylphenyl)methyl]phenyl]-13,13-dimethyl-[1]benzofuro[3,2-a]acridine
SMILESCC1(C)c2ccccc2N(c2cccc(C(F)c3cccc(-c4ccccn4)c3)c2)c2ccc3oc4ccccc4c3c21
InChIInChI=1S/C39H29FN2O/c1-39(2)30-16-4-5-18-32(30)42(33-20-21-35-36(37(33)39)29-15-3-6-19-34(29)43-35)28-14-10-13-27(24-28)38(40)26-12-9-11-25(23-26)31-17-7-8-22-41-31/h3-24,38H,1-2H3
InChIKeyDNFKIJPZIMYATO-UHFFFAOYSA-N
XLogP10.82
TPSA29.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.67
LogP ≤ 510.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 8-[3-[fluoro-(3-pyridin-2-ylphenyl)methyl]phenyl]-13,13-dimethyl-[1]benzofuro[3,2-a]acridine with MolForge

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Related Compounds

8-{4-[2-(1-Benzofuran-3-yl)ethyl]-1-piperazinyl}-6-fluoroquinoline
CID 11383270
Mao-A/5-HT2AR-IN-1
CID 165413027
11-[4-(4-Phenylpiperazin-1-yl)butoxy]-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-one
CID 168272967
11-[3-[4-(2-Fluorophenyl)piperazin-1-yl]propoxy]-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-one
CID 168283865
11-[3-(4-Phenylpiperazin-1-yl)propoxy]-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-one
CID 168286733
6-Ethyl-7-[(6-ethylfuro[3,2-f]quinolin-6-ium-7-yl)methylidene]furo[3,2-f]quinoline
CID 54585821
N-dibenzofuran-2-yl-N,2-dimethylquinolin-4-amine
CID 155548979
AChE-IN-7
CID 163196412
MAO-A/5-HT2AR Inhibitor I14
CID 165413186
11-(4-Piperidin-1-ylbutoxy)-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-one
CID 168271531
11-[5-(4-Phenylpiperazin-1-yl)pentoxy]-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-one
CID 168289278
11-[4-(4-Methylpiperazin-1-yl)butoxy]-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-one
CID 168281306

Frequently Asked Questions

What is the IUPAC name of 8-[3-[fluoro-(3-pyridin-2-ylphenyl)methyl]phenyl]-13,13-dimethyl-[1]benzofuro[3,2-a]acridine?
The IUPAC name of 8-[3-[fluoro-(3-pyridin-2-ylphenyl)methyl]phenyl]-13,13-dimethyl-[1]benzofuro[3,2-a]acridine (CID 162482939) is 8-[3-[fluoro-(3-pyridin-2-ylphenyl)methyl]phenyl]-13,13-dimethyl-[1]benzofuro[3,2-a]acridine.
What is the SMILES notation for 8-[3-[fluoro-(3-pyridin-2-ylphenyl)methyl]phenyl]-13,13-dimethyl-[1]benzofuro[3,2-a]acridine?
The canonical SMILES for 8-[3-[fluoro-(3-pyridin-2-ylphenyl)methyl]phenyl]-13,13-dimethyl-[1]benzofuro[3,2-a]acridine is CC1(C)c2ccccc2N(c2cccc(C(F)c3cccc(-c4ccccn4)c3)c2)c2ccc3oc4ccccc4c3c21.
What is the InChIKey of 8-[3-[fluoro-(3-pyridin-2-ylphenyl)methyl]phenyl]-13,13-dimethyl-[1]benzofuro[3,2-a]acridine?
The InChIKey is DNFKIJPZIMYATO-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H29FN2O/c1-39(2)30-16-4-5-18-32(30)42(33-20-21-35-36(37(33)39)29-15-3-6-19-34(29)43-35)28-14-10-13-27(24-28)38(40)26-12-9-11-25(23-26)31-17-7-8-22-41-31/h3-24,38H,1-2H3.
What are the key properties of 8-[3-[fluoro-(3-pyridin-2-ylphenyl)methyl]phenyl]-13,13-dimethyl-[1]benzofuro[3,2-a]acridine?
8-[3-[fluoro-(3-pyridin-2-ylphenyl)methyl]phenyl]-13,13-dimethyl-[1]benzofuro[3,2-a]acridine has a molecular weight of 560.67 g/mol, XLogP of 10.82, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-[fluoro-(3-pyridin-2-ylphenyl)methyl]phenyl]-13,13-dimethyl-[1]benzofuro[3,2-a]acridine is sourced from PubChem (CID 162482939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).