7-methyl-4-[3-(pyridin-2-ylamino)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one

C22H17F3N4O — CID 118586682

IUPAC7-methyl-4-[3-(pyridin-2-ylamino)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one
SMILESCc1cc2c(cc1C(F)(F)F)NC(=O)CC(c1cccc(Nc3ccccn3)c1)=N2
InChIInChI=1S/C22H17F3N4O/c1-13-9-18-19(11-16(13)22(23,24)25)29-21(30)12-17(28-18)14-5-4-6-15(10-14)27-20-7-2-3-8-26-20/h2-11H,12H2,1H3,(H,26,27)(H,29,30)
InChIKeySSKBATDTZVPDFO-UHFFFAOYSA-N
MW410.40 g/mol
LogP5.62
Rot. Bonds3

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

7-methyl-4-[3-(pyridin-2-ylamino)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one (PubChem CID 118586682) has the molecular formula C22H17F3N4O and a molecular weight of 410.40 g/mol. Its IUPAC name is 7-methyl-4-[3-(pyridin-2-ylamino)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one.

Molecular Properties

Compound Name7-methyl-4-[3-(pyridin-2-ylamino)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one
PubChem CID118586682
Molecular FormulaC22H17F3N4O
Molecular Weight410.40 g/mol
Exact Mass410.14
IUPAC Name7-methyl-4-[3-(pyridin-2-ylamino)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one
SMILESCc1cc2c(cc1C(F)(F)F)NC(=O)CC(c1cccc(Nc3ccccn3)c1)=N2
InChIInChI=1S/C22H17F3N4O/c1-13-9-18-19(11-16(13)22(23,24)25)29-21(30)12-17(28-18)14-5-4-6-15(10-14)27-20-7-2-3-8-26-20/h2-11H,12H2,1H3,(H,26,27)(H,29,30)
InChIKeySSKBATDTZVPDFO-UHFFFAOYSA-N
XLogP5.62
TPSA66.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.40
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-4-[3-(pyridin-2-ylamino)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one?
The IUPAC name of 7-methyl-4-[3-(pyridin-2-ylamino)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one (CID 118586682) is 7-methyl-4-[3-(pyridin-2-ylamino)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one.
What is the SMILES notation for 7-methyl-4-[3-(pyridin-2-ylamino)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one?
The canonical SMILES for 7-methyl-4-[3-(pyridin-2-ylamino)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one is Cc1cc2c(cc1C(F)(F)F)NC(=O)CC(c1cccc(Nc3ccccn3)c1)=N2.
What is the InChIKey of 7-methyl-4-[3-(pyridin-2-ylamino)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one?
The InChIKey is SSKBATDTZVPDFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N4O/c1-13-9-18-19(11-16(13)22(23,24)25)29-21(30)12-17(28-18)14-5-4-6-15(10-14)27-20-7-2-3-8-26-20/h2-11H,12H2,1H3,(H,26,27)(H,29,30).
What are the key properties of 7-methyl-4-[3-(pyridin-2-ylamino)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one?
7-methyl-4-[3-(pyridin-2-ylamino)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one has a molecular weight of 410.40 g/mol, XLogP of 5.62, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-4-[3-(pyridin-2-ylamino)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one is sourced from PubChem (CID 118586682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).