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

C16H17FN4O2 — CID 18525589

IUPAC3-(8-fluoro-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-propylpropanamide
SMILESCCCNC(=O)CCn1cnc2c([nH]c3ccc(F)cc32)c1=O
InChIInChI=1S/C16H17FN4O2/c1-2-6-18-13(22)5-7-21-9-19-14-11-8-10(17)3-4-12(11)20-15(14)16(21)23/h3-4,8-9,20H,2,5-7H2,1H3,(H,18,22)
InChIKeyJTPSLDHDBZDGFE-UHFFFAOYSA-N
MW316.34 g/mol
LogP1.93
Rot. Bonds5

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

3-(8-fluoro-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-propylpropanamide (PubChem CID 18525589) has the molecular formula C16H17FN4O2 and a molecular weight of 316.34 g/mol. Its IUPAC name is 3-(8-fluoro-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-propylpropanamide.

Molecular Properties

Compound Name3-(8-fluoro-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-propylpropanamide
PubChem CID18525589
Molecular FormulaC16H17FN4O2
Molecular Weight316.34 g/mol
Exact Mass316.13
IUPAC Name3-(8-fluoro-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-propylpropanamide
SMILESCCCNC(=O)CCn1cnc2c([nH]c3ccc(F)cc32)c1=O
InChIInChI=1S/C16H17FN4O2/c1-2-6-18-13(22)5-7-21-9-19-14-11-8-10(17)3-4-12(11)20-15(14)16(21)23/h3-4,8-9,20H,2,5-7H2,1H3,(H,18,22)
InChIKeyJTPSLDHDBZDGFE-UHFFFAOYSA-N
XLogP1.93
TPSA79.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.34
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(8-fluoro-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-(2-methoxyethyl)propanamide
CID 18525606
N-(3,5-dimethylphenyl)-3-(8-fluoro-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)propanamide
CID 18525593
2-(8-methyl-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-propylacetamide
CID 53028036
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
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-phenylethyl)propanamide
CID 53028239
N-cyclohexyl-3-(8-methyl-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)propanamide
CID 53028180
N-[(4-methylsulfanylphenyl)methyl]-3-(4-oxo-5H-pyrimido[5,4-b]indol-3-yl)propanamide
CID 45499845

Frequently Asked Questions

What is the IUPAC name of 3-(8-fluoro-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-propylpropanamide?
The IUPAC name of 3-(8-fluoro-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-propylpropanamide (CID 18525589) is 3-(8-fluoro-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-propylpropanamide.
What is the SMILES notation for 3-(8-fluoro-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-propylpropanamide?
The canonical SMILES for 3-(8-fluoro-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-propylpropanamide is CCCNC(=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-propylpropanamide?
The InChIKey is JTPSLDHDBZDGFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN4O2/c1-2-6-18-13(22)5-7-21-9-19-14-11-8-10(17)3-4-12(11)20-15(14)16(21)23/h3-4,8-9,20H,2,5-7H2,1H3,(H,18,22).
What are the key properties of 3-(8-fluoro-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-propylpropanamide?
3-(8-fluoro-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-propylpropanamide has a molecular weight of 316.34 g/mol, XLogP of 1.93, 5 rotatable bonds, 2 hydrogen bond donors, and 4 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-propylpropanamide is sourced from PubChem (CID 18525589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).