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

C23H19F3N4O3 — CID 139479185

IUPAC8-(2-morpholin-4-yl-4-pyridinyl)-3-(trifluoromethoxy)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one
SMILESO=C1Nc2cc(OC(F)(F)F)ccc2Nc2ccc(-c3ccnc(N4CCOCC4)c3)cc21
InChIInChI=1S/C23H19F3N4O3/c24-23(25,26)33-16-2-4-19-20(13-16)29-22(31)17-11-14(1-3-18(17)28-19)15-5-6-27-21(12-15)30-7-9-32-10-8-30/h1-6,11-13,28H,7-10H2,(H,29,31)
InChIKeyYWMKYWLQYNWZTF-UHFFFAOYSA-N
MW456.42 g/mol
LogP4.79
Rot. Bonds3

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

8-(2-morpholin-4-yl-4-pyridinyl)-3-(trifluoromethoxy)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one (PubChem CID 139479185) has the molecular formula C23H19F3N4O3 and a molecular weight of 456.42 g/mol. Its IUPAC name is 8-(2-morpholin-4-yl-4-pyridinyl)-3-(trifluoromethoxy)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one.

Molecular Properties

Compound Name8-(2-morpholin-4-yl-4-pyridinyl)-3-(trifluoromethoxy)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one
PubChem CID139479185
Molecular FormulaC23H19F3N4O3
Molecular Weight456.42 g/mol
Exact Mass456.14
IUPAC Name8-(2-morpholin-4-yl-4-pyridinyl)-3-(trifluoromethoxy)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one
SMILESO=C1Nc2cc(OC(F)(F)F)ccc2Nc2ccc(-c3ccnc(N4CCOCC4)c3)cc21
InChIInChI=1S/C23H19F3N4O3/c24-23(25,26)33-16-2-4-19-20(13-16)29-22(31)17-11-14(1-3-18(17)28-19)15-5-6-27-21(12-15)30-7-9-32-10-8-30/h1-6,11-13,28H,7-10H2,(H,29,31)
InChIKeyYWMKYWLQYNWZTF-UHFFFAOYSA-N
XLogP4.79
TPSA75.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.42
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

4-[4-[11-ethyl-3-(trifluoromethoxy)-5,6-dihydrobenzo[b][1,4]benzodiazepin-8-yl]-2-pyridinyl]morpholine
CID 139467919
8-(2-piperazin-1-yl-4-pyridinyl)-3-(trifluoromethyl)-5H-benzo[b][1,4]benzoxazepin-6-one
CID 170238507
3-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-4-pyridinyl]-5-(trifluoromethoxy)-1H-indazole
CID 90400906
1-[(2-morpholin-4-yl-4-pyridinyl)methyl]-5-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyridin-2-one
CID 73331792
8-(1H-indazol-5-yl)-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one
CID 139479178
morpholin-4-yl-[3-[4-(2-morpholin-4-yl-4-pyridinyl)-1,3-oxazol-2-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]methanone
CID 70997655
8-[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one
CID 139478654
3-(2-morpholin-4-yl-4-pyridinyl)-1,6-dihydropyrazolo[3,4-c]pyridin-5-one
CID 144795365
2-methyl-1-[[3-(2-morpholin-4-yl-4-pyridinyl)-1H-indazol-5-yl]oxy]propan-2-ol
CID 90400992
9-[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]-3-[2-(4-morpholin-4-ylphenoxy)ethyl]-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one
CID 69219351
4-[4-(2-methoxyphenyl)-2-pyridinyl]morpholine
CID 134375667
(2-morpholin-4-yl-4-pyridinyl)oxyboronic acid
CID 142726722

Frequently Asked Questions

What is the IUPAC name of 8-(2-morpholin-4-yl-4-pyridinyl)-3-(trifluoromethoxy)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one?
The IUPAC name of 8-(2-morpholin-4-yl-4-pyridinyl)-3-(trifluoromethoxy)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one (CID 139479185) is 8-(2-morpholin-4-yl-4-pyridinyl)-3-(trifluoromethoxy)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one.
What is the SMILES notation for 8-(2-morpholin-4-yl-4-pyridinyl)-3-(trifluoromethoxy)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one?
The canonical SMILES for 8-(2-morpholin-4-yl-4-pyridinyl)-3-(trifluoromethoxy)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one is O=C1Nc2cc(OC(F)(F)F)ccc2Nc2ccc(-c3ccnc(N4CCOCC4)c3)cc21.
What is the InChIKey of 8-(2-morpholin-4-yl-4-pyridinyl)-3-(trifluoromethoxy)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one?
The InChIKey is YWMKYWLQYNWZTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N4O3/c24-23(25,26)33-16-2-4-19-20(13-16)29-22(31)17-11-14(1-3-18(17)28-19)15-5-6-27-21(12-15)30-7-9-32-10-8-30/h1-6,11-13,28H,7-10H2,(H,29,31).
What are the key properties of 8-(2-morpholin-4-yl-4-pyridinyl)-3-(trifluoromethoxy)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one?
8-(2-morpholin-4-yl-4-pyridinyl)-3-(trifluoromethoxy)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one has a molecular weight of 456.42 g/mol, XLogP of 4.79, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-morpholin-4-yl-4-pyridinyl)-3-(trifluoromethoxy)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one is sourced from PubChem (CID 139479185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).