butanedioic acid;2-fluoro-6-[(3S)-3-(2-methoxyethyl)-4-methylpiperazin-1-yl]-8-(trifluoromethyl)-11H-benzo[b][1,4]benzodiazepine

C26H30F4N4O5 — CID 69213371

IUPACbutanedioic acid;2-fluoro-6-[(3S)-3-(2-methoxyethyl)-4-methylpiperazin-1-yl]-8-(trifluoromethyl)-11H-benzo[b][1,4]benzodiazepine
SMILESCOCC[C@H]1CN(C2=Nc3ccc(F)cc3Nc3ccc(C(F)(F)F)cc32)CCN1C.O=C(O)CCC(=O)O
InChIInChI=1S/C22H24F4N4O.C4H6O4/c1-29-8-9-30(13-16(29)7-10-31-2)21-17-11-14(22(24,25)26)3-5-18(17)27-20-12-15(23)4-6-19(20)28-21;5-3(6)1-2-4(7)8/h3-6,11-12,16,27H,7-10,13H2,1-2H3;1-2H2,(H,5,6)(H,7,8)/t16-;/m0./s1
InChIKeyXHUXEIGESLXMPC-NTISSMGPSA-N
MW554.54 g/mol
LogP4.57
Rot. Bonds6

About butanedioic acid;2-fluoro-6-[(3S)-3-(2-methoxyethyl)-4-methylpiperazin-1-yl]-8-(trifluoromethyl)-11H-benzo[b][1,4]benzodiazepine

butanedioic acid;2-fluoro-6-[(3S)-3-(2-methoxyethyl)-4-methylpiperazin-1-yl]-8-(trifluoromethyl)-11H-benzo[b][1,4]benzodiazepine (PubChem CID 69213371) has the molecular formula C26H30F4N4O5 and a molecular weight of 554.54 g/mol. Its IUPAC name is butanedioic acid;2-fluoro-6-[(3S)-3-(2-methoxyethyl)-4-methylpiperazin-1-yl]-8-(trifluoromethyl)-11H-benzo[b][1,4]benzodiazepine.

Molecular Properties

Compound Namebutanedioic acid;2-fluoro-6-[(3S)-3-(2-methoxyethyl)-4-methylpiperazin-1-yl]-8-(trifluoromethyl)-11H-benzo[b][1,4]benzodiazepine
PubChem CID69213371
Molecular FormulaC26H30F4N4O5
Molecular Weight554.54 g/mol
Exact Mass554.22
IUPAC Namebutanedioic acid;2-fluoro-6-[(3S)-3-(2-methoxyethyl)-4-methylpiperazin-1-yl]-8-(trifluoromethyl)-11H-benzo[b][1,4]benzodiazepine
SMILESCOCC[C@H]1CN(C2=Nc3ccc(F)cc3Nc3ccc(C(F)(F)F)cc32)CCN1C.O=C(O)CCC(=O)O
InChIInChI=1S/C22H24F4N4O.C4H6O4/c1-29-8-9-30(13-16(29)7-10-31-2)21-17-11-14(22(24,25)26)3-5-18(17)27-20-12-15(23)4-6-19(20)28-21;5-3(6)1-2-4(7)8/h3-6,11-12,16,27H,7-10,13H2,1-2H3;1-2H2,(H,5,6)(H,7,8)/t16-;/m0./s1
InChIKeyXHUXEIGESLXMPC-NTISSMGPSA-N
XLogP4.57
TPSA114.70 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.54
LogP ≤ 54.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Launch Full Analysis

Related Compounds

8-fluoro-4-[3-(2-methoxyethyl)-4-methylpiperazin-1-yl]-10H-thieno[2,3-b][1,5]benzodiazepine
CID 69210687
2-ethyl-8-fluoro-4-[3-(2-methoxyethyl)-4-methylpiperazin-1-yl]-10H-thieno[2,3-b][1,5]benzodiazepine;dihydrochloride
CID 69211708
8-chloro-6-[(3S)-3-(2-methoxyethyl)-4-methylpiperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine;dihydrochloride
CID 69210007
8-fluoro-4-[3-[2-(3-fluorophenyl)ethyl]-4-methylpiperazin-1-yl]-2-methyl-10H-thieno[2,3-b][1,5]benzodiazepine
CID 21093540
8-cyclopropyl-2-fluoro-6-[(3S)-3-(3-methoxypropyl)piperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine
CID 10386749
2-fluoro-8-(trifluoromethyl)-11H-benzo[b][1,4]benzodiazepin-6-amine
CID 58626019
butanedioic acid;3-fluoro-8-propan-2-yl-6-[(3S)-3-propylpiperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine;methanol
CID 161373411
8-fluoro-12-[(3S)-3-(2-methoxyethyl)-4-methylpiperazin-1-yl]-6H-[1]benzothiolo[3,2-c][1]benzazepine
CID 11363149
4-[(3S)-3-(2-ethoxyethyl)-4-methylpiperazin-1-yl]-2-methyl-10H-thieno[2,3-b][1,5]benzodiazepine
CID 135525306
8-fluoro-4-[(3S)-3-(2-methoxyethyl)piperazin-1-yl]-2-methyl-10H-thieno[2,3-b][1,5]benzodiazepine
CID 10317297
butanedioic acid;4-[(3S)-3-[2-(4-fluorophenyl)ethyl]-4-methylpiperazin-1-yl]-2-methyl-10H-[1,3]thiazolo[4,5-c][1]benzazepine
CID 11421499
2-ethyl-8-fluoro-4-[3-(2-methoxyethyl)piperazin-1-yl]-10H-thieno[2,3-b][1,5]benzodiazepine
CID 69210072

Frequently Asked Questions

What is the IUPAC name of butanedioic acid;2-fluoro-6-[(3S)-3-(2-methoxyethyl)-4-methylpiperazin-1-yl]-8-(trifluoromethyl)-11H-benzo[b][1,4]benzodiazepine?
The IUPAC name of butanedioic acid;2-fluoro-6-[(3S)-3-(2-methoxyethyl)-4-methylpiperazin-1-yl]-8-(trifluoromethyl)-11H-benzo[b][1,4]benzodiazepine (CID 69213371) is butanedioic acid;2-fluoro-6-[(3S)-3-(2-methoxyethyl)-4-methylpiperazin-1-yl]-8-(trifluoromethyl)-11H-benzo[b][1,4]benzodiazepine.
What is the SMILES notation for butanedioic acid;2-fluoro-6-[(3S)-3-(2-methoxyethyl)-4-methylpiperazin-1-yl]-8-(trifluoromethyl)-11H-benzo[b][1,4]benzodiazepine?
The canonical SMILES for butanedioic acid;2-fluoro-6-[(3S)-3-(2-methoxyethyl)-4-methylpiperazin-1-yl]-8-(trifluoromethyl)-11H-benzo[b][1,4]benzodiazepine is COCC[C@H]1CN(C2=Nc3ccc(F)cc3Nc3ccc(C(F)(F)F)cc32)CCN1C.O=C(O)CCC(=O)O.
What is the InChIKey of butanedioic acid;2-fluoro-6-[(3S)-3-(2-methoxyethyl)-4-methylpiperazin-1-yl]-8-(trifluoromethyl)-11H-benzo[b][1,4]benzodiazepine?
The InChIKey is XHUXEIGESLXMPC-NTISSMGPSA-N. The full InChI is InChI=1S/C22H24F4N4O.C4H6O4/c1-29-8-9-30(13-16(29)7-10-31-2)21-17-11-14(22(24,25)26)3-5-18(17)27-20-12-15(23)4-6-19(20)28-21;5-3(6)1-2-4(7)8/h3-6,11-12,16,27H,7-10,13H2,1-2H3;1-2H2,(H,5,6)(H,7,8)/t16-;/m0./s1.
What are the key properties of butanedioic acid;2-fluoro-6-[(3S)-3-(2-methoxyethyl)-4-methylpiperazin-1-yl]-8-(trifluoromethyl)-11H-benzo[b][1,4]benzodiazepine?
butanedioic acid;2-fluoro-6-[(3S)-3-(2-methoxyethyl)-4-methylpiperazin-1-yl]-8-(trifluoromethyl)-11H-benzo[b][1,4]benzodiazepine has a molecular weight of 554.54 g/mol, XLogP of 4.57, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butanedioic acid;2-fluoro-6-[(3S)-3-(2-methoxyethyl)-4-methylpiperazin-1-yl]-8-(trifluoromethyl)-11H-benzo[b][1,4]benzodiazepine is sourced from PubChem (CID 69213371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).