3-[3-[(4aR,9bR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]propyl]-5-hydroxy-1H-imidazol-2-one

C23H24F2N4O2 — CID 57016532

IUPAC3-[3-[(4aR,9bR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]propyl]-5-hydroxy-1H-imidazol-2-one
SMILESO=c1[nH]c(O)cn1CCCN1CC[C@@H]2[C@@H](C1)c1cc(F)ccc1N2c1ccc(F)cc1
InChIInChI=1S/C23H24F2N4O2/c24-15-2-5-17(6-3-15)29-20-7-4-16(25)12-18(20)19-13-27(11-8-21(19)29)9-1-10-28-14-22(30)26-23(28)31/h2-7,12,14,19,21,30H,1,8-11,13H2,(H,26,31)/t19-,21+/m0/s1
InChIKeyHNLZOQMVCYETDZ-PZJWPPBQSA-N
MW426.47 g/mol
LogP3.56
Rot. Bonds5

About 3-[3-[(4aR,9bR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]propyl]-5-hydroxy-1H-imidazol-2-one

3-[3-[(4aR,9bR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]propyl]-5-hydroxy-1H-imidazol-2-one (PubChem CID 57016532) has the molecular formula C23H24F2N4O2 and a molecular weight of 426.47 g/mol. Its IUPAC name is 3-[3-[(4aR,9bR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]propyl]-5-hydroxy-1H-imidazol-2-one.

Molecular Properties

Compound Name3-[3-[(4aR,9bR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]propyl]-5-hydroxy-1H-imidazol-2-one
PubChem CID57016532
Molecular FormulaC23H24F2N4O2
Molecular Weight426.47 g/mol
Exact Mass426.19
IUPAC Name3-[3-[(4aR,9bR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]propyl]-5-hydroxy-1H-imidazol-2-one
SMILESO=c1[nH]c(O)cn1CCCN1CC[C@@H]2[C@@H](C1)c1cc(F)ccc1N2c1ccc(F)cc1
InChIInChI=1S/C23H24F2N4O2/c24-15-2-5-17(6-3-15)29-20-7-4-16(25)12-18(20)19-13-27(11-8-21(19)29)9-1-10-28-14-22(30)26-23(28)31/h2-7,12,14,19,21,30H,1,8-11,13H2,(H,26,31)/t19-,21+/m0/s1
InChIKeyHNLZOQMVCYETDZ-PZJWPPBQSA-N
XLogP3.56
TPSA64.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[3-[(4aR,9bR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]propyl]-5-hydroxy-1H-imidazol-2-one with MolForge

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Related Compounds

4-[(4aS,9bS)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]-1-(4-fluorophenyl)butan-1-one
CID 70577808
3-[2-[(4aR,9bR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]ethyl]-4-hydroxy-1H-imidazol-2-one
CID 57178564
4-[8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]butan-1-amine;hydrochloride
CID 12855264
4-[8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]-1-(4-fluorophenyl)butan-1-ol;hydrochloride
CID 18788980
8-fluoro-5-(4-fluorophenyl)-2-(4-piperazin-1-ylbutyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole;trihydrochloride
CID 12855260
4-[(4aR,9bR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]butanenitrile
CID 12855255
4-[(4aR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]butanenitrile;hydrochloride
CID 45260633
1-[6-[(4aR,9bR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]hexyl]piperidin-2-one;hydrochloride
CID 22820807
1-[4-[(4aR,9bR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]butyl]azepan-2-one;hydrochloride
CID 22820728
4-[(4aR,9bR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]-1-(4-acetylpiperazin-1-yl)butan-1-one;hydrochloride
CID 22820692
5-[(4aR,9bR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]pentyl-methyldiazene
CID 57039212
(4aR,9bR)-2-[6-(4-benzylpiperazin-1-yl)hexyl]-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole
CID 22820810

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(4aR,9bR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]propyl]-5-hydroxy-1H-imidazol-2-one?
The IUPAC name of 3-[3-[(4aR,9bR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]propyl]-5-hydroxy-1H-imidazol-2-one (CID 57016532) is 3-[3-[(4aR,9bR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]propyl]-5-hydroxy-1H-imidazol-2-one.
What is the SMILES notation for 3-[3-[(4aR,9bR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]propyl]-5-hydroxy-1H-imidazol-2-one?
The canonical SMILES for 3-[3-[(4aR,9bR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]propyl]-5-hydroxy-1H-imidazol-2-one is O=c1[nH]c(O)cn1CCCN1CC[C@@H]2[C@@H](C1)c1cc(F)ccc1N2c1ccc(F)cc1.
What is the InChIKey of 3-[3-[(4aR,9bR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]propyl]-5-hydroxy-1H-imidazol-2-one?
The InChIKey is HNLZOQMVCYETDZ-PZJWPPBQSA-N. The full InChI is InChI=1S/C23H24F2N4O2/c24-15-2-5-17(6-3-15)29-20-7-4-16(25)12-18(20)19-13-27(11-8-21(19)29)9-1-10-28-14-22(30)26-23(28)31/h2-7,12,14,19,21,30H,1,8-11,13H2,(H,26,31)/t19-,21+/m0/s1.
What are the key properties of 3-[3-[(4aR,9bR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]propyl]-5-hydroxy-1H-imidazol-2-one?
3-[3-[(4aR,9bR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]propyl]-5-hydroxy-1H-imidazol-2-one has a molecular weight of 426.47 g/mol, XLogP of 3.56, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(4aR,9bR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]propyl]-5-hydroxy-1H-imidazol-2-one is sourced from PubChem (CID 57016532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).