7-methyl-4-(3-pyridin-2-yloxyphenyl)-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one

C22H16F3N3O2 — CID 118577270

IUPAC7-methyl-4-(3-pyridin-2-yloxyphenyl)-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one
SMILESCc1cc2c(cc1C(F)(F)F)NC(=O)CC(c1cccc(Oc3ccccn3)c1)=N2
InChIInChI=1S/C22H16F3N3O2/c1-13-9-18-19(11-16(13)22(23,24)25)28-20(29)12-17(27-18)14-5-4-6-15(10-14)30-21-7-2-3-8-26-21/h2-11H,12H2,1H3,(H,28,29)
InChIKeyCWEJNYMYUXLWOE-UHFFFAOYSA-N
MW411.38 g/mol
LogP5.66
Rot. Bonds3

About 7-methyl-4-(3-pyridin-2-yloxyphenyl)-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one

7-methyl-4-(3-pyridin-2-yloxyphenyl)-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one (PubChem CID 118577270) has the molecular formula C22H16F3N3O2 and a molecular weight of 411.38 g/mol. Its IUPAC name is 7-methyl-4-(3-pyridin-2-yloxyphenyl)-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one.

Molecular Properties

Compound Name7-methyl-4-(3-pyridin-2-yloxyphenyl)-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one
PubChem CID118577270
Molecular FormulaC22H16F3N3O2
Molecular Weight411.38 g/mol
Exact Mass411.12
IUPAC Name7-methyl-4-(3-pyridin-2-yloxyphenyl)-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one
SMILESCc1cc2c(cc1C(F)(F)F)NC(=O)CC(c1cccc(Oc3ccccn3)c1)=N2
InChIInChI=1S/C22H16F3N3O2/c1-13-9-18-19(11-16(13)22(23,24)25)28-20(29)12-17(27-18)14-5-4-6-15(10-14)30-21-7-2-3-8-26-21/h2-11H,12H2,1H3,(H,28,29)
InChIKeyCWEJNYMYUXLWOE-UHFFFAOYSA-N
XLogP5.66
TPSA63.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.38
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-4-(3-pyridin-2-yloxyphenyl)-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one?
The IUPAC name of 7-methyl-4-(3-pyridin-2-yloxyphenyl)-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one (CID 118577270) is 7-methyl-4-(3-pyridin-2-yloxyphenyl)-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one.
What is the SMILES notation for 7-methyl-4-(3-pyridin-2-yloxyphenyl)-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one?
The canonical SMILES for 7-methyl-4-(3-pyridin-2-yloxyphenyl)-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one is Cc1cc2c(cc1C(F)(F)F)NC(=O)CC(c1cccc(Oc3ccccn3)c1)=N2.
What is the InChIKey of 7-methyl-4-(3-pyridin-2-yloxyphenyl)-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one?
The InChIKey is CWEJNYMYUXLWOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3N3O2/c1-13-9-18-19(11-16(13)22(23,24)25)28-20(29)12-17(27-18)14-5-4-6-15(10-14)30-21-7-2-3-8-26-21/h2-11H,12H2,1H3,(H,28,29).
What are the key properties of 7-methyl-4-(3-pyridin-2-yloxyphenyl)-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one?
7-methyl-4-(3-pyridin-2-yloxyphenyl)-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one has a molecular weight of 411.38 g/mol, XLogP of 5.66, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-4-(3-pyridin-2-yloxyphenyl)-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one is sourced from PubChem (CID 118577270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).