5-[(4-methoxyphenyl)methyl]-9-(trifluoromethyl)-11H-benzo[b][1,4]benzodiazepin-6-one

C22H17F3N2O2 — CID 174190038

IUPAC5-[(4-methoxyphenyl)methyl]-9-(trifluoromethyl)-11H-benzo[b][1,4]benzodiazepin-6-one
SMILESCOc1ccc(CN2C(=O)c3ccc(C(F)(F)F)cc3Nc3ccccc32)cc1
InChIInChI=1S/C22H17F3N2O2/c1-29-16-9-6-14(7-10-16)13-27-20-5-3-2-4-18(20)26-19-12-15(22(23,24)25)8-11-17(19)21(27)28/h2-12,26H,13H2,1H3
InChIKeyXYUQQMJFIOGTDB-UHFFFAOYSA-N
MW398.38 g/mol
LogP5.62
Rot. Bonds3

About 5-[(4-methoxyphenyl)methyl]-9-(trifluoromethyl)-11H-benzo[b][1,4]benzodiazepin-6-one

5-[(4-methoxyphenyl)methyl]-9-(trifluoromethyl)-11H-benzo[b][1,4]benzodiazepin-6-one (PubChem CID 174190038) has the molecular formula C22H17F3N2O2 and a molecular weight of 398.38 g/mol. Its IUPAC name is 5-[(4-methoxyphenyl)methyl]-9-(trifluoromethyl)-11H-benzo[b][1,4]benzodiazepin-6-one.

Molecular Properties

Compound Name5-[(4-methoxyphenyl)methyl]-9-(trifluoromethyl)-11H-benzo[b][1,4]benzodiazepin-6-one
PubChem CID174190038
Molecular FormulaC22H17F3N2O2
Molecular Weight398.38 g/mol
Exact Mass398.12
IUPAC Name5-[(4-methoxyphenyl)methyl]-9-(trifluoromethyl)-11H-benzo[b][1,4]benzodiazepin-6-one
SMILESCOc1ccc(CN2C(=O)c3ccc(C(F)(F)F)cc3Nc3ccccc32)cc1
InChIInChI=1S/C22H17F3N2O2/c1-29-16-9-6-14(7-10-16)13-27-20-5-3-2-4-18(20)26-19-12-15(22(23,24)25)8-11-17(19)21(27)28/h2-12,26H,13H2,1H3
InChIKeyXYUQQMJFIOGTDB-UHFFFAOYSA-N
XLogP5.62
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.38
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(4-methoxyphenyl)methyl]-5-[4-(trifluoromethyl)phenyl]indole-2,3-dione
CID 141372246
1-benzyl-6-(trifluoromethyl)indole-2,3-dione
CID 141454622
2-[(4-methoxyphenyl)methyl]-5-[2-[(4-methoxyphenyl)methyl]-1,3-dioxoisoindol-5-yl]oxyisoindole-1,3-dione
CID 23939601
4-[4-[(3,5-dimethoxyphenyl)methyl]piperazin-1-yl]-2-[[4-(trifluoromethyl)phenyl]methyl]isoindole-1,3-dione
CID 45181090
1-benzyl-3-(4-methoxyphenyl)-4-[3-(trifluoromethyl)anilino]pyrrole-2,5-dione
CID 110592786
(2R)-3-[(4-methoxyphenyl)methyl]-1'-methylspiro[1H-quinazoline-2,3'-indole]-2',4-dione
CID 95881455
3-ethyl-4-[(4-methoxyphenyl)methyl]-1,3-dihydroquinoxalin-2-one
CID 71173465
1-[2-(4-methoxyphenyl)ethyl]-3,4-dihydroquinoxalin-2-one
CID 65446883
(3S)-4-[(4-methoxyphenyl)methyl]-3-propan-2-yl-1,3-dihydroquinoxalin-2-one
CID 141170214
tert-butyl N-[4-[9-chloro-5-[(4-methoxyphenyl)methyl]-6-oxobenzo[b][1,4]benzodiazepin-11-yl]butyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 166010167
7,18-bis[(4-methoxyphenyl)methyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone;methane
CID 159967461
(3Z)-2-[(4-methoxyphenyl)methyl]-3-(2-phenylethylidene)-6-propoxyisoindol-1-one
CID 102425786

Frequently Asked Questions

What is the IUPAC name of 5-[(4-methoxyphenyl)methyl]-9-(trifluoromethyl)-11H-benzo[b][1,4]benzodiazepin-6-one?
The IUPAC name of 5-[(4-methoxyphenyl)methyl]-9-(trifluoromethyl)-11H-benzo[b][1,4]benzodiazepin-6-one (CID 174190038) is 5-[(4-methoxyphenyl)methyl]-9-(trifluoromethyl)-11H-benzo[b][1,4]benzodiazepin-6-one.
What is the SMILES notation for 5-[(4-methoxyphenyl)methyl]-9-(trifluoromethyl)-11H-benzo[b][1,4]benzodiazepin-6-one?
The canonical SMILES for 5-[(4-methoxyphenyl)methyl]-9-(trifluoromethyl)-11H-benzo[b][1,4]benzodiazepin-6-one is COc1ccc(CN2C(=O)c3ccc(C(F)(F)F)cc3Nc3ccccc32)cc1.
What is the InChIKey of 5-[(4-methoxyphenyl)methyl]-9-(trifluoromethyl)-11H-benzo[b][1,4]benzodiazepin-6-one?
The InChIKey is XYUQQMJFIOGTDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N2O2/c1-29-16-9-6-14(7-10-16)13-27-20-5-3-2-4-18(20)26-19-12-15(22(23,24)25)8-11-17(19)21(27)28/h2-12,26H,13H2,1H3.
What are the key properties of 5-[(4-methoxyphenyl)methyl]-9-(trifluoromethyl)-11H-benzo[b][1,4]benzodiazepin-6-one?
5-[(4-methoxyphenyl)methyl]-9-(trifluoromethyl)-11H-benzo[b][1,4]benzodiazepin-6-one has a molecular weight of 398.38 g/mol, XLogP of 5.62, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-methoxyphenyl)methyl]-9-(trifluoromethyl)-11H-benzo[b][1,4]benzodiazepin-6-one is sourced from PubChem (CID 174190038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).