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

C22H22F2N4O2 — CID 57178564

IUPAC3-[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
SMILESO=c1[nH]cc(O)n1CCN1CC[C@@H]2[C@@H](C1)c1cc(F)ccc1N2c1ccc(F)cc1
InChIInChI=1S/C22H22F2N4O2/c23-14-1-4-16(5-2-14)28-19-6-3-15(24)11-17(19)18-13-26(8-7-20(18)28)9-10-27-21(29)12-25-22(27)30/h1-6,11-12,18,20,29H,7-10,13H2,(H,25,30)/t18-,20+/m0/s1
InChIKeyJAWICNAVBHMWKA-AZUAARDMSA-N
MW412.44 g/mol
LogP3.17
Rot. Bonds4

About 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

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 (PubChem CID 57178564) has the molecular formula C22H22F2N4O2 and a molecular weight of 412.44 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID57178564
Molecular FormulaC22H22F2N4O2
Molecular Weight412.44 g/mol
Exact Mass412.17
IUPAC Name3-[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
SMILESO=c1[nH]cc(O)n1CCN1CC[C@@H]2[C@@H](C1)c1cc(F)ccc1N2c1ccc(F)cc1
InChIInChI=1S/C22H22F2N4O2/c23-14-1-4-16(5-2-14)28-19-6-3-15(24)11-17(19)18-13-26(8-7-20(18)28)9-10-27-21(29)12-25-22(27)30/h1-6,11-12,18,20,29H,7-10,13H2,(H,25,30)/t18-,20+/m0/s1
InChIKeyJAWICNAVBHMWKA-AZUAARDMSA-N
XLogP3.17
TPSA64.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.44
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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
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-[(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
1-[4-[2-[(4aR,9bR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]ethyl]piperazin-1-yl]-2-methylpropan-1-one
CID 22820671
4-[(4aR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]butanenitrile;hydrochloride
CID 45260633
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
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
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=c1[nH]cc(O)n1CCN1CC[C@@H]2[C@@H](C1)c1cc(F)ccc1N2c1ccc(F)cc1.
What is the InChIKey of 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?
The InChIKey is JAWICNAVBHMWKA-AZUAARDMSA-N. The full InChI is InChI=1S/C22H22F2N4O2/c23-14-1-4-16(5-2-14)28-19-6-3-15(24)11-17(19)18-13-26(8-7-20(18)28)9-10-27-21(29)12-25-22(27)30/h1-6,11-12,18,20,29H,7-10,13H2,(H,25,30)/t18-,20+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 412.44 g/mol, XLogP of 3.17, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 57178564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).