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

C27H34F2N4O — CID 22820671

IUPAC1-[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
SMILESCC(C)C(=O)N1CCN(CCN2CC[C@@H]3[C@@H](C2)c2cc(F)ccc2N3c2ccc(F)cc2)CC1
InChIInChI=1S/C27H34F2N4O/c1-19(2)27(34)32-15-13-30(14-16-32)11-12-31-10-9-26-24(18-31)23-17-21(29)5-8-25(23)33(26)22-6-3-20(28)4-7-22/h3-8,17,19,24,26H,9-16,18H2,1-2H3/t24-,26+/m0/s1
InChIKeyUTFXZHBEEHLJBL-AZGAKELHSA-N
MW468.59 g/mol
LogP4.07
Rot. Bonds5

About 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

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 (PubChem CID 22820671) has the molecular formula C27H34F2N4O and a molecular weight of 468.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID22820671
Molecular FormulaC27H34F2N4O
Molecular Weight468.59 g/mol
Exact Mass468.27
IUPAC Name1-[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
SMILESCC(C)C(=O)N1CCN(CCN2CC[C@@H]3[C@@H](C2)c2cc(F)ccc2N3c2ccc(F)cc2)CC1
InChIInChI=1S/C27H34F2N4O/c1-19(2)27(34)32-15-13-30(14-16-32)11-12-31-10-9-26-24(18-31)23-17-21(29)5-8-25(23)33(26)22-6-3-20(28)4-7-22/h3-8,17,19,24,26H,9-16,18H2,1-2H3/t24-,26+/m0/s1
InChIKeyUTFXZHBEEHLJBL-AZGAKELHSA-N
XLogP4.07
TPSA30.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.59
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)C(=O)N1CCN(CCN2CC[C@@H]3[C@@H](C2)c2cc(F)ccc2N3c2ccc(F)cc2)CC1.
What is the InChIKey of 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?
The InChIKey is UTFXZHBEEHLJBL-AZGAKELHSA-N. The full InChI is InChI=1S/C27H34F2N4O/c1-19(2)27(34)32-15-13-30(14-16-32)11-12-31-10-9-26-24(18-31)23-17-21(29)5-8-25(23)33(26)22-6-3-20(28)4-7-22/h3-8,17,19,24,26H,9-16,18H2,1-2H3/t24-,26+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 468.59 g/mol, XLogP of 4.07, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 22820671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).