3-benzyl-1-[(4-fluorophenyl)methyl]-5,8-dimethylpyrimido[5,4-b]indole-2,4-dione

C26H22FN3O2 — CID 20914487

IUPAC3-benzyl-1-[(4-fluorophenyl)methyl]-5,8-dimethylpyrimido[5,4-b]indole-2,4-dione
SMILESCc1ccc2c(c1)c1c(c(=O)n(Cc3ccccc3)c(=O)n1Cc1ccc(F)cc1)n2C
InChIInChI=1S/C26H22FN3O2/c1-17-8-13-22-21(14-17)23-24(28(22)2)25(31)30(16-18-6-4-3-5-7-18)26(32)29(23)15-19-9-11-20(27)12-10-19/h3-14H,15-16H2,1-2H3
InChIKeyMEJZXQMBFQVXBX-UHFFFAOYSA-N
MW427.48 g/mol
LogP4.20
Rot. Bonds4

About 3-benzyl-1-[(4-fluorophenyl)methyl]-5,8-dimethylpyrimido[5,4-b]indole-2,4-dione

3-benzyl-1-[(4-fluorophenyl)methyl]-5,8-dimethylpyrimido[5,4-b]indole-2,4-dione (PubChem CID 20914487) has the molecular formula C26H22FN3O2 and a molecular weight of 427.48 g/mol. Its IUPAC name is 3-benzyl-1-[(4-fluorophenyl)methyl]-5,8-dimethylpyrimido[5,4-b]indole-2,4-dione.

Molecular Properties

Compound Name3-benzyl-1-[(4-fluorophenyl)methyl]-5,8-dimethylpyrimido[5,4-b]indole-2,4-dione
PubChem CID20914487
Molecular FormulaC26H22FN3O2
Molecular Weight427.48 g/mol
Exact Mass427.17
IUPAC Name3-benzyl-1-[(4-fluorophenyl)methyl]-5,8-dimethylpyrimido[5,4-b]indole-2,4-dione
SMILESCc1ccc2c(c1)c1c(c(=O)n(Cc3ccccc3)c(=O)n1Cc1ccc(F)cc1)n2C
InChIInChI=1S/C26H22FN3O2/c1-17-8-13-22-21(14-17)23-24(28(22)2)25(31)30(16-18-6-4-3-5-7-18)26(32)29(23)15-19-9-11-20(27)12-10-19/h3-14H,15-16H2,1-2H3
InChIKeyMEJZXQMBFQVXBX-UHFFFAOYSA-N
XLogP4.20
TPSA48.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.48
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(4-fluorophenyl)methyl]-5,8-dimethyl-3-phenylpyrimido[5,4-b]indole-2,4-dione
CID 20914460
2-(3-benzyl-5,8-dimethyl-2,4-dioxopyrimido[5,4-b]indol-1-yl)-N-(furan-2-ylmethyl)acetamide
CID 22424070
1-[(4-chlorophenyl)methyl]-5,8-dimethyl-3-(3-methylphenyl)pyrimido[5,4-b]indole-2,4-dione
CID 16811560
1-[(3-chlorophenyl)methyl]-5,8-dimethyl-3-(2-methylphenyl)pyrimido[5,4-b]indole-2,4-dione
CID 20914433
1-[(2-chloro-4-fluorophenyl)methyl]-5,8-dimethyl-3-(2-methylphenyl)pyrimido[5,4-b]indole-2,4-dione
CID 20914438
5-[(4-fluorophenyl)methyl]-8-methyl-3-(2-phenylethyl)pyrimido[5,4-b]indol-4-one
CID 53026598
3-(3-chlorophenyl)-1-[(4-ethenylphenyl)methyl]-5,8-dimethylpyrimido[5,4-b]indole-2,4-dione
CID 20914426
3-(3-chlorophenyl)-1-[(2,5-dimethylphenyl)methyl]-5,8-dimethylpyrimido[5,4-b]indole-2,4-dione
CID 20914419
5-benzyl-2,9-dimethylphenanthridin-6-one
CID 86257513
1-[(4-fluorophenyl)methyl]-4-hydroxy-6-methyl-2-oxoquinoline-3-carboxylic acid
CID 54679961
3-(3-chlorophenyl)-5,8-dimethyl-1-propylpyrimido[5,4-b]indole-2,4-dione
CID 20914425
6-methyl-1-phenyl-3-[[4-(trifluoromethyl)phenyl]methyl]quinazoline-2,4-dione
CID 123901902

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1-[(4-fluorophenyl)methyl]-5,8-dimethylpyrimido[5,4-b]indole-2,4-dione?
The IUPAC name of 3-benzyl-1-[(4-fluorophenyl)methyl]-5,8-dimethylpyrimido[5,4-b]indole-2,4-dione (CID 20914487) is 3-benzyl-1-[(4-fluorophenyl)methyl]-5,8-dimethylpyrimido[5,4-b]indole-2,4-dione.
What is the SMILES notation for 3-benzyl-1-[(4-fluorophenyl)methyl]-5,8-dimethylpyrimido[5,4-b]indole-2,4-dione?
The canonical SMILES for 3-benzyl-1-[(4-fluorophenyl)methyl]-5,8-dimethylpyrimido[5,4-b]indole-2,4-dione is Cc1ccc2c(c1)c1c(c(=O)n(Cc3ccccc3)c(=O)n1Cc1ccc(F)cc1)n2C.
What is the InChIKey of 3-benzyl-1-[(4-fluorophenyl)methyl]-5,8-dimethylpyrimido[5,4-b]indole-2,4-dione?
The InChIKey is MEJZXQMBFQVXBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FN3O2/c1-17-8-13-22-21(14-17)23-24(28(22)2)25(31)30(16-18-6-4-3-5-7-18)26(32)29(23)15-19-9-11-20(27)12-10-19/h3-14H,15-16H2,1-2H3.
What are the key properties of 3-benzyl-1-[(4-fluorophenyl)methyl]-5,8-dimethylpyrimido[5,4-b]indole-2,4-dione?
3-benzyl-1-[(4-fluorophenyl)methyl]-5,8-dimethylpyrimido[5,4-b]indole-2,4-dione has a molecular weight of 427.48 g/mol, XLogP of 4.20, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1-[(4-fluorophenyl)methyl]-5,8-dimethylpyrimido[5,4-b]indole-2,4-dione is sourced from PubChem (CID 20914487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).