6-(7-bromo-9H-pyrimido[4,5-b]indol-4-yl)-8-fluoro-6-azaspiro[3.4]octane-8-carboxylic acid

C18H16BrFN4O2 — CID 166352498

IUPAC6-(7-bromo-9H-pyrimido[4,5-b]indol-4-yl)-8-fluoro-6-azaspiro[3.4]octane-8-carboxylic acid
SMILESO=C(O)C1(F)CN(c2ncnc3[nH]c4cc(Br)ccc4c23)CC12CCC2
InChIInChI=1S/C18H16BrFN4O2/c19-10-2-3-11-12(6-10)23-14-13(11)15(22-9-21-14)24-7-17(4-1-5-17)18(20,8-24)16(25)26/h2-3,6,9H,1,4-5,7-8H2,(H,25,26)(H,21,22,23)
InChIKeyRIJVOOFUJLZCSA-UHFFFAOYSA-N
MW419.25 g/mol
LogP3.66
Rot. Bonds2

About 6-(7-bromo-9H-pyrimido[4,5-b]indol-4-yl)-8-fluoro-6-azaspiro[3.4]octane-8-carboxylic acid

6-(7-bromo-9H-pyrimido[4,5-b]indol-4-yl)-8-fluoro-6-azaspiro[3.4]octane-8-carboxylic acid (PubChem CID 166352498) has the molecular formula C18H16BrFN4O2 and a molecular weight of 419.25 g/mol. Its IUPAC name is 6-(7-bromo-9H-pyrimido[4,5-b]indol-4-yl)-8-fluoro-6-azaspiro[3.4]octane-8-carboxylic acid.

Molecular Properties

Compound Name6-(7-bromo-9H-pyrimido[4,5-b]indol-4-yl)-8-fluoro-6-azaspiro[3.4]octane-8-carboxylic acid
PubChem CID166352498
Molecular FormulaC18H16BrFN4O2
Molecular Weight419.25 g/mol
Exact Mass418.04
IUPAC Name6-(7-bromo-9H-pyrimido[4,5-b]indol-4-yl)-8-fluoro-6-azaspiro[3.4]octane-8-carboxylic acid
SMILESO=C(O)C1(F)CN(c2ncnc3[nH]c4cc(Br)ccc4c23)CC12CCC2
InChIInChI=1S/C18H16BrFN4O2/c19-10-2-3-11-12(6-10)23-14-13(11)15(22-9-21-14)24-7-17(4-1-5-17)18(20,8-24)16(25)26/h2-3,6,9H,1,4-5,7-8H2,(H,25,26)(H,21,22,23)
InChIKeyRIJVOOFUJLZCSA-UHFFFAOYSA-N
XLogP3.66
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.25
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 6-(7-bromo-9H-pyrimido[4,5-b]indol-4-yl)-8-fluoro-6-azaspiro[3.4]octane-8-carboxylic acid with MolForge

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Related Compounds

1-[4-(7-bromo-9H-pyrimido[4,5-b]indol-4-yl)-1,4-diazepan-1-yl]propan-2-ol
CID 166381783
2-[4-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)-1,4-diazepan-1-yl]acetic acid
CID 166352496
4-(7-bromo-9H-pyrimido[4,5-b]indol-4-yl)-1-prop-2-ynylpiperazin-2-one
CID 166398644
1-(9H-pyrimido[4,5-b]indol-4-yl)piperidine-3,5-dicarboxylic acid
CID 167892957
methyl 2-[4-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)morpholin-2-yl]acetate
CID 166237857
4-amino-9H-pyrimido[4,5-b]indole-7-carboxylic acid
CID 175364145
1-[amino-(5-bromo-2-fluorophenyl)methyl]cyclobutane-1-carboxylic acid
CID 116944108
4-(4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-3-yl)morpholine
CID 59447962
4-[6-chloro-7-(trifluoromethyl)-9H-pyrimido[4,5-b]indol-4-yl]piperazine-1-carbothioic S-acid
CID 87618619
1-(6,6-difluoro-5,7,8,9-tetrahydropyrimido[4,5-b]indol-4-yl)-4-(dimethylamino)piperidine-4-carboxylic acid
CID 118425876
7-bromo-N-(4-morpholin-4-ylcyclohexyl)-9H-pyrimido[4,5-b]indol-4-amine;N-(4-morpholin-4-ylcyclohexyl)-7-pyridin-4-yl-9H-pyrimido[4,5-b]indol-4-amine
CID 163566539
4-(dimethylamino)-1-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-yl)piperidine-4-carboxylic acid
CID 118425805

Frequently Asked Questions

What is the IUPAC name of 6-(7-bromo-9H-pyrimido[4,5-b]indol-4-yl)-8-fluoro-6-azaspiro[3.4]octane-8-carboxylic acid?
The IUPAC name of 6-(7-bromo-9H-pyrimido[4,5-b]indol-4-yl)-8-fluoro-6-azaspiro[3.4]octane-8-carboxylic acid (CID 166352498) is 6-(7-bromo-9H-pyrimido[4,5-b]indol-4-yl)-8-fluoro-6-azaspiro[3.4]octane-8-carboxylic acid.
What is the SMILES notation for 6-(7-bromo-9H-pyrimido[4,5-b]indol-4-yl)-8-fluoro-6-azaspiro[3.4]octane-8-carboxylic acid?
The canonical SMILES for 6-(7-bromo-9H-pyrimido[4,5-b]indol-4-yl)-8-fluoro-6-azaspiro[3.4]octane-8-carboxylic acid is O=C(O)C1(F)CN(c2ncnc3[nH]c4cc(Br)ccc4c23)CC12CCC2.
What is the InChIKey of 6-(7-bromo-9H-pyrimido[4,5-b]indol-4-yl)-8-fluoro-6-azaspiro[3.4]octane-8-carboxylic acid?
The InChIKey is RIJVOOFUJLZCSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrFN4O2/c19-10-2-3-11-12(6-10)23-14-13(11)15(22-9-21-14)24-7-17(4-1-5-17)18(20,8-24)16(25)26/h2-3,6,9H,1,4-5,7-8H2,(H,25,26)(H,21,22,23).
What are the key properties of 6-(7-bromo-9H-pyrimido[4,5-b]indol-4-yl)-8-fluoro-6-azaspiro[3.4]octane-8-carboxylic acid?
6-(7-bromo-9H-pyrimido[4,5-b]indol-4-yl)-8-fluoro-6-azaspiro[3.4]octane-8-carboxylic acid has a molecular weight of 419.25 g/mol, XLogP of 3.66, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(7-bromo-9H-pyrimido[4,5-b]indol-4-yl)-8-fluoro-6-azaspiro[3.4]octane-8-carboxylic acid is sourced from PubChem (CID 166352498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).