7-methyl-4-[3-(2-morpholin-4-yl-4-pyridinyl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one

C26H23F3N4O2 — CID 22317258

IUPAC7-methyl-4-[3-(2-morpholin-4-yl-4-pyridinyl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one
SMILESCc1cc2c(cc1C(F)(F)F)NC(=O)CC(c1cccc(-c3ccnc(N4CCOCC4)c3)c1)=N2
InChIInChI=1S/C26H23F3N4O2/c1-16-11-22-23(14-20(16)26(27,28)29)32-25(34)15-21(31-22)19-4-2-3-17(12-19)18-5-6-30-24(13-18)33-7-9-35-10-8-33/h2-6,11-14H,7-10,15H2,1H3,(H,32,34)
InChIKeyYTZVLFYJEJQRLS-UHFFFAOYSA-N
MW480.49 g/mol
LogP5.38
Rot. Bonds3

About 7-methyl-4-[3-(2-morpholin-4-yl-4-pyridinyl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one

7-methyl-4-[3-(2-morpholin-4-yl-4-pyridinyl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one (PubChem CID 22317258) has the molecular formula C26H23F3N4O2 and a molecular weight of 480.49 g/mol. Its IUPAC name is 7-methyl-4-[3-(2-morpholin-4-yl-4-pyridinyl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one.

Molecular Properties

Compound Name7-methyl-4-[3-(2-morpholin-4-yl-4-pyridinyl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one
PubChem CID22317258
Molecular FormulaC26H23F3N4O2
Molecular Weight480.49 g/mol
Exact Mass480.18
IUPAC Name7-methyl-4-[3-(2-morpholin-4-yl-4-pyridinyl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one
SMILESCc1cc2c(cc1C(F)(F)F)NC(=O)CC(c1cccc(-c3ccnc(N4CCOCC4)c3)c1)=N2
InChIInChI=1S/C26H23F3N4O2/c1-16-11-22-23(14-20(16)26(27,28)29)32-25(34)15-21(31-22)19-4-2-3-17(12-19)18-5-6-30-24(13-18)33-7-9-35-10-8-33/h2-6,11-14H,7-10,15H2,1H3,(H,32,34)
InChIKeyYTZVLFYJEJQRLS-UHFFFAOYSA-N
XLogP5.38
TPSA66.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.49
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-4-[3-(2-morpholin-4-yl-4-pyridinyl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one?
The IUPAC name of 7-methyl-4-[3-(2-morpholin-4-yl-4-pyridinyl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one (CID 22317258) is 7-methyl-4-[3-(2-morpholin-4-yl-4-pyridinyl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one.
What is the SMILES notation for 7-methyl-4-[3-(2-morpholin-4-yl-4-pyridinyl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one?
The canonical SMILES for 7-methyl-4-[3-(2-morpholin-4-yl-4-pyridinyl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one is Cc1cc2c(cc1C(F)(F)F)NC(=O)CC(c1cccc(-c3ccnc(N4CCOCC4)c3)c1)=N2.
What is the InChIKey of 7-methyl-4-[3-(2-morpholin-4-yl-4-pyridinyl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one?
The InChIKey is YTZVLFYJEJQRLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N4O2/c1-16-11-22-23(14-20(16)26(27,28)29)32-25(34)15-21(31-22)19-4-2-3-17(12-19)18-5-6-30-24(13-18)33-7-9-35-10-8-33/h2-6,11-14H,7-10,15H2,1H3,(H,32,34).
What are the key properties of 7-methyl-4-[3-(2-morpholin-4-yl-4-pyridinyl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one?
7-methyl-4-[3-(2-morpholin-4-yl-4-pyridinyl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one has a molecular weight of 480.49 g/mol, XLogP of 5.38, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-4-[3-(2-morpholin-4-yl-4-pyridinyl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one is sourced from PubChem (CID 22317258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).