10-(4-fluorophenyl)-1-methyl-6,7,8,9-tetrahydropurino[7,8-a][1,3]diazepine-2,4-dione

C16H16FN5O2 — CID 82018468

IUPAC10-(4-fluorophenyl)-1-methyl-6,7,8,9-tetrahydropurino[7,8-a][1,3]diazepine-2,4-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc1n2CCCCN1c1ccc(F)cc1
InChIInChI=1S/C16H16FN5O2/c1-20-13-12(14(23)19-16(20)24)22-9-3-2-8-21(15(22)18-13)11-6-4-10(17)5-7-11/h4-7H,2-3,8-9H2,1H3,(H,19,23,24)
InChIKeyDUTHSFKEGBPROH-UHFFFAOYSA-N
MW329.33 g/mol
LogP1.49
Rot. Bonds1

About 10-(4-fluorophenyl)-1-methyl-6,7,8,9-tetrahydropurino[7,8-a][1,3]diazepine-2,4-dione

10-(4-fluorophenyl)-1-methyl-6,7,8,9-tetrahydropurino[7,8-a][1,3]diazepine-2,4-dione (PubChem CID 82018468) has the molecular formula C16H16FN5O2 and a molecular weight of 329.33 g/mol. Its IUPAC name is 10-(4-fluorophenyl)-1-methyl-6,7,8,9-tetrahydropurino[7,8-a][1,3]diazepine-2,4-dione.

Molecular Properties

Compound Name10-(4-fluorophenyl)-1-methyl-6,7,8,9-tetrahydropurino[7,8-a][1,3]diazepine-2,4-dione
PubChem CID82018468
Molecular FormulaC16H16FN5O2
Molecular Weight329.33 g/mol
Exact Mass329.13
IUPAC Name10-(4-fluorophenyl)-1-methyl-6,7,8,9-tetrahydropurino[7,8-a][1,3]diazepine-2,4-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc1n2CCCCN1c1ccc(F)cc1
InChIInChI=1S/C16H16FN5O2/c1-20-13-12(14(23)19-16(20)24)22-9-3-2-8-21(15(22)18-13)11-6-4-10(17)5-7-11/h4-7H,2-3,8-9H2,1H3,(H,19,23,24)
InChIKeyDUTHSFKEGBPROH-UHFFFAOYSA-N
XLogP1.49
TPSA75.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.33
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 10-(4-fluorophenyl)-1-methyl-6,7,8,9-tetrahydropurino[7,8-a][1,3]diazepine-2,4-dione with MolForge

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Related Compounds

9-(4-chlorophenyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 1401146
9-(4-ethylphenyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 1400515
3-ethyl-9-(4-fluorophenyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 4891153
1,9-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 3163184
(7R)-1,7-dimethyl-9-(4-methylphenyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 941915
7-[(4-fluorophenyl)methyl]-3-methyl-8-pyrrolidin-1-ylpurine-2,6-dione
CID 699814
(7S)-9-(4-hydroxyphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 42589800
(7S)-9-(4-chlorophenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 1402504
(7S)-9-(4-methoxyphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 943195
2-[9-(4-fluorophenyl)-1-methyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetohydrazide
CID 7585872
(7R)-9-(3,5-dimethylphenyl)-7-hydroxy-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 945300
7-[(4-fluorophenyl)methyl]-3-methyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione
CID 7011422

Frequently Asked Questions

What is the IUPAC name of 10-(4-fluorophenyl)-1-methyl-6,7,8,9-tetrahydropurino[7,8-a][1,3]diazepine-2,4-dione?
The IUPAC name of 10-(4-fluorophenyl)-1-methyl-6,7,8,9-tetrahydropurino[7,8-a][1,3]diazepine-2,4-dione (CID 82018468) is 10-(4-fluorophenyl)-1-methyl-6,7,8,9-tetrahydropurino[7,8-a][1,3]diazepine-2,4-dione.
What is the SMILES notation for 10-(4-fluorophenyl)-1-methyl-6,7,8,9-tetrahydropurino[7,8-a][1,3]diazepine-2,4-dione?
The canonical SMILES for 10-(4-fluorophenyl)-1-methyl-6,7,8,9-tetrahydropurino[7,8-a][1,3]diazepine-2,4-dione is Cn1c(=O)[nH]c(=O)c2c1nc1n2CCCCN1c1ccc(F)cc1.
What is the InChIKey of 10-(4-fluorophenyl)-1-methyl-6,7,8,9-tetrahydropurino[7,8-a][1,3]diazepine-2,4-dione?
The InChIKey is DUTHSFKEGBPROH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN5O2/c1-20-13-12(14(23)19-16(20)24)22-9-3-2-8-21(15(22)18-13)11-6-4-10(17)5-7-11/h4-7H,2-3,8-9H2,1H3,(H,19,23,24).
What are the key properties of 10-(4-fluorophenyl)-1-methyl-6,7,8,9-tetrahydropurino[7,8-a][1,3]diazepine-2,4-dione?
10-(4-fluorophenyl)-1-methyl-6,7,8,9-tetrahydropurino[7,8-a][1,3]diazepine-2,4-dione has a molecular weight of 329.33 g/mol, XLogP of 1.49, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(4-fluorophenyl)-1-methyl-6,7,8,9-tetrahydropurino[7,8-a][1,3]diazepine-2,4-dione is sourced from PubChem (CID 82018468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).