4-[4-[11-ethyl-3-(trifluoromethoxy)-5,6-dihydrobenzo[b][1,4]benzodiazepin-8-yl]-2-pyridinyl]morpholine

C25H25F3N4O2 — CID 139467919

IUPAC4-[4-[11-ethyl-3-(trifluoromethoxy)-5,6-dihydrobenzo[b][1,4]benzodiazepin-8-yl]-2-pyridinyl]morpholine
SMILESCCN1c2ccc(-c3ccnc(N4CCOCC4)c3)cc2CNc2cc(OC(F)(F)F)ccc21
InChIInChI=1S/C25H25F3N4O2/c1-2-32-22-5-3-17(18-7-8-29-24(14-18)31-9-11-33-12-10-31)13-19(22)16-30-21-15-20(4-6-23(21)32)34-25(26,27)28/h3-8,13-15,30H,2,9-12,16H2,1H3
InChIKeyIQJVEGNFNNLNFW-UHFFFAOYSA-N
MW470.50 g/mol
LogP5.57
Rot. Bonds4

About 4-[4-[11-ethyl-3-(trifluoromethoxy)-5,6-dihydrobenzo[b][1,4]benzodiazepin-8-yl]-2-pyridinyl]morpholine

4-[4-[11-ethyl-3-(trifluoromethoxy)-5,6-dihydrobenzo[b][1,4]benzodiazepin-8-yl]-2-pyridinyl]morpholine (PubChem CID 139467919) has the molecular formula C25H25F3N4O2 and a molecular weight of 470.50 g/mol. Its IUPAC name is 4-[4-[11-ethyl-3-(trifluoromethoxy)-5,6-dihydrobenzo[b][1,4]benzodiazepin-8-yl]-2-pyridinyl]morpholine.

Molecular Properties

Compound Name4-[4-[11-ethyl-3-(trifluoromethoxy)-5,6-dihydrobenzo[b][1,4]benzodiazepin-8-yl]-2-pyridinyl]morpholine
PubChem CID139467919
Molecular FormulaC25H25F3N4O2
Molecular Weight470.50 g/mol
Exact Mass470.19
IUPAC Name4-[4-[11-ethyl-3-(trifluoromethoxy)-5,6-dihydrobenzo[b][1,4]benzodiazepin-8-yl]-2-pyridinyl]morpholine
SMILESCCN1c2ccc(-c3ccnc(N4CCOCC4)c3)cc2CNc2cc(OC(F)(F)F)ccc21
InChIInChI=1S/C25H25F3N4O2/c1-2-32-22-5-3-17(18-7-8-29-24(14-18)31-9-11-33-12-10-31)13-19(22)16-30-21-15-20(4-6-23(21)32)34-25(26,27)28/h3-8,13-15,30H,2,9-12,16H2,1H3
InChIKeyIQJVEGNFNNLNFW-UHFFFAOYSA-N
XLogP5.57
TPSA49.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.50
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[4-[11-ethyl-3-(trifluoromethoxy)-5,6-dihydrobenzo[b][1,4]benzodiazepin-8-yl]-2-pyridinyl]morpholine with MolForge

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Related Compounds

8-(2-morpholin-4-yl-4-pyridinyl)-3-(trifluoromethoxy)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one
CID 139479185
3-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-4-pyridinyl]-5-(trifluoromethoxy)-1H-indazole
CID 90400906
4-[4-(4-ethoxy-1H-pyrrolo[3,4-c]pyridin-3-yl)-2-pyridinyl]morpholine
CID 66826994
2-methyl-1-[[3-(2-morpholin-4-yl-4-pyridinyl)-1H-indazol-5-yl]oxy]propan-2-ol
CID 90400992
4-[4-(5-ethyl-1H-indazol-3-yl)-2-pyridinyl]morpholine
CID 123590663
(2-morpholin-4-yl-4-pyridinyl)oxyboronic acid
CID 142726722
6-morpholin-4-yl-N-[[4-(trifluoromethoxy)phenyl]methyl]pyrimidin-4-amine
CID 122282584
4-[4-(5-phenyl-3H-isoindol-1-yl)-2-pyridinyl]morpholine
CID 157153991
1-[(2-morpholin-4-yl-4-pyridinyl)methyl]-5-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyridin-2-one
CID 73331792
N'-methoxy-N-[[5-methyl-1-[(2-morpholin-4-yl-4-pyridinyl)methyl]-1,2,4-triazol-3-yl]methylidene]-4-(trifluoromethoxy)benzenecarboximidamide
CID 135231617
tert-butyl 2-morpholin-4-ylpyridine-4-carboxylate
CID 2762943
4-[4-(2-methoxyphenyl)-2-pyridinyl]morpholine
CID 134375667

Frequently Asked Questions

What is the IUPAC name of 4-[4-[11-ethyl-3-(trifluoromethoxy)-5,6-dihydrobenzo[b][1,4]benzodiazepin-8-yl]-2-pyridinyl]morpholine?
The IUPAC name of 4-[4-[11-ethyl-3-(trifluoromethoxy)-5,6-dihydrobenzo[b][1,4]benzodiazepin-8-yl]-2-pyridinyl]morpholine (CID 139467919) is 4-[4-[11-ethyl-3-(trifluoromethoxy)-5,6-dihydrobenzo[b][1,4]benzodiazepin-8-yl]-2-pyridinyl]morpholine.
What is the SMILES notation for 4-[4-[11-ethyl-3-(trifluoromethoxy)-5,6-dihydrobenzo[b][1,4]benzodiazepin-8-yl]-2-pyridinyl]morpholine?
The canonical SMILES for 4-[4-[11-ethyl-3-(trifluoromethoxy)-5,6-dihydrobenzo[b][1,4]benzodiazepin-8-yl]-2-pyridinyl]morpholine is CCN1c2ccc(-c3ccnc(N4CCOCC4)c3)cc2CNc2cc(OC(F)(F)F)ccc21.
What is the InChIKey of 4-[4-[11-ethyl-3-(trifluoromethoxy)-5,6-dihydrobenzo[b][1,4]benzodiazepin-8-yl]-2-pyridinyl]morpholine?
The InChIKey is IQJVEGNFNNLNFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N4O2/c1-2-32-22-5-3-17(18-7-8-29-24(14-18)31-9-11-33-12-10-31)13-19(22)16-30-21-15-20(4-6-23(21)32)34-25(26,27)28/h3-8,13-15,30H,2,9-12,16H2,1H3.
What are the key properties of 4-[4-[11-ethyl-3-(trifluoromethoxy)-5,6-dihydrobenzo[b][1,4]benzodiazepin-8-yl]-2-pyridinyl]morpholine?
4-[4-[11-ethyl-3-(trifluoromethoxy)-5,6-dihydrobenzo[b][1,4]benzodiazepin-8-yl]-2-pyridinyl]morpholine has a molecular weight of 470.50 g/mol, XLogP of 5.57, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[11-ethyl-3-(trifluoromethoxy)-5,6-dihydrobenzo[b][1,4]benzodiazepin-8-yl]-2-pyridinyl]morpholine is sourced from PubChem (CID 139467919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).