3-(8-fluoro-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-(2-methoxyethyl)propanamide

C16H17FN4O3 — CID 18525606

IUPAC3-(8-fluoro-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-(2-methoxyethyl)propanamide
SMILESCOCCNC(=O)CCn1cnc2c([nH]c3ccc(F)cc32)c1=O
InChIInChI=1S/C16H17FN4O3/c1-24-7-5-18-13(22)4-6-21-9-19-14-11-8-10(17)2-3-12(11)20-15(14)16(21)23/h2-3,8-9,20H,4-7H2,1H3,(H,18,22)
InChIKeyZFLNDJMGXXKRFC-UHFFFAOYSA-N
MW332.34 g/mol
LogP1.17
Rot. Bonds6

About 3-(8-fluoro-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-(2-methoxyethyl)propanamide

3-(8-fluoro-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-(2-methoxyethyl)propanamide (PubChem CID 18525606) has the molecular formula C16H17FN4O3 and a molecular weight of 332.34 g/mol. Its IUPAC name is 3-(8-fluoro-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-(2-methoxyethyl)propanamide.

Molecular Properties

Compound Name3-(8-fluoro-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-(2-methoxyethyl)propanamide
PubChem CID18525606
Molecular FormulaC16H17FN4O3
Molecular Weight332.34 g/mol
Exact Mass332.13
IUPAC Name3-(8-fluoro-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-(2-methoxyethyl)propanamide
SMILESCOCCNC(=O)CCn1cnc2c([nH]c3ccc(F)cc32)c1=O
InChIInChI=1S/C16H17FN4O3/c1-24-7-5-18-13(22)4-6-21-9-19-14-11-8-10(17)2-3-12(11)20-15(14)16(21)23/h2-3,8-9,20H,4-7H2,1H3,(H,18,22)
InChIKeyZFLNDJMGXXKRFC-UHFFFAOYSA-N
XLogP1.17
TPSA89.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.34
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(8-fluoro-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-propylpropanamide
CID 18525589
N-(3,5-dimethylphenyl)-3-(8-fluoro-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)propanamide
CID 18525593
2-(8-bromo-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-(2-methoxyethyl)acetamide
CID 18525583
2-(8-fluoro-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-(2-methylpropyl)acetamide
CID 53028087
2-(8-fluoro-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-(2-phenylethyl)acetamide
CID 53028070
N-(cyclopropylmethyl)-3-(8-methyl-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)propanamide
CID 53028283
8-bromo-3-(2-methoxyethyl)-5H-pyrimido[5,4-b]indol-4-one
CID 3776417
3-(7,8-dimethoxy-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-(2-phenylethyl)propanamide
CID 53028239
3-(8-methyl-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-[2-[3-(trifluoromethyl)anilino]ethyl]propanamide
CID 170722062
3-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-oxopropyl]-8-fluoro-5H-pyrimido[5,4-b]indol-4-one
CID 30848757
N-[(5-methylfuran-2-yl)methyl]-3-(8-methyl-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)propanamide
CID 30848867
3-(7,8-dimethoxy-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-[(2,4-dimethoxyphenyl)methyl]propanamide
CID 53028303

Frequently Asked Questions

What is the IUPAC name of 3-(8-fluoro-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-(2-methoxyethyl)propanamide?
The IUPAC name of 3-(8-fluoro-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-(2-methoxyethyl)propanamide (CID 18525606) is 3-(8-fluoro-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-(2-methoxyethyl)propanamide.
What is the SMILES notation for 3-(8-fluoro-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-(2-methoxyethyl)propanamide?
The canonical SMILES for 3-(8-fluoro-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-(2-methoxyethyl)propanamide is COCCNC(=O)CCn1cnc2c([nH]c3ccc(F)cc32)c1=O.
What is the InChIKey of 3-(8-fluoro-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-(2-methoxyethyl)propanamide?
The InChIKey is ZFLNDJMGXXKRFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN4O3/c1-24-7-5-18-13(22)4-6-21-9-19-14-11-8-10(17)2-3-12(11)20-15(14)16(21)23/h2-3,8-9,20H,4-7H2,1H3,(H,18,22).
What are the key properties of 3-(8-fluoro-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-(2-methoxyethyl)propanamide?
3-(8-fluoro-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-(2-methoxyethyl)propanamide has a molecular weight of 332.34 g/mol, XLogP of 1.17, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(8-fluoro-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-(2-methoxyethyl)propanamide is sourced from PubChem (CID 18525606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).