4-[3-(6-amino-3-pyridinyl)phenyl]-7-methyl-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one

C22H17F3N4O — CID 22317185

IUPAC4-[3-(6-amino-3-pyridinyl)phenyl]-7-methyl-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one
SMILESCc1cc2c(cc1C(F)(F)F)NC(=O)CC(c1cccc(-c3ccc(N)nc3)c1)=N2
InChIInChI=1S/C22H17F3N4O/c1-12-7-18-19(9-16(12)22(23,24)25)29-21(30)10-17(28-18)14-4-2-3-13(8-14)15-5-6-20(26)27-11-15/h2-9,11H,10H2,1H3,(H2,26,27)(H,29,30)
InChIKeyJDKIKCPGDWEOOV-UHFFFAOYSA-N
MW410.40 g/mol
LogP5.12
Rot. Bonds2

About 4-[3-(6-amino-3-pyridinyl)phenyl]-7-methyl-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one

4-[3-(6-amino-3-pyridinyl)phenyl]-7-methyl-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one (PubChem CID 22317185) has the molecular formula C22H17F3N4O and a molecular weight of 410.40 g/mol. Its IUPAC name is 4-[3-(6-amino-3-pyridinyl)phenyl]-7-methyl-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one.

Molecular Properties

Compound Name4-[3-(6-amino-3-pyridinyl)phenyl]-7-methyl-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one
PubChem CID22317185
Molecular FormulaC22H17F3N4O
Molecular Weight410.40 g/mol
Exact Mass410.14
IUPAC Name4-[3-(6-amino-3-pyridinyl)phenyl]-7-methyl-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one
SMILESCc1cc2c(cc1C(F)(F)F)NC(=O)CC(c1cccc(-c3ccc(N)nc3)c1)=N2
InChIInChI=1S/C22H17F3N4O/c1-12-7-18-19(9-16(12)22(23,24)25)29-21(30)10-17(28-18)14-4-2-3-13(8-14)15-5-6-20(26)27-11-15/h2-9,11H,10H2,1H3,(H2,26,27)(H,29,30)
InChIKeyJDKIKCPGDWEOOV-UHFFFAOYSA-N
XLogP5.12
TPSA80.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.40
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(6-amino-3-pyridinyl)phenyl]-7-methyl-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one?
The IUPAC name of 4-[3-(6-amino-3-pyridinyl)phenyl]-7-methyl-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one (CID 22317185) is 4-[3-(6-amino-3-pyridinyl)phenyl]-7-methyl-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one.
What is the SMILES notation for 4-[3-(6-amino-3-pyridinyl)phenyl]-7-methyl-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one?
The canonical SMILES for 4-[3-(6-amino-3-pyridinyl)phenyl]-7-methyl-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one is Cc1cc2c(cc1C(F)(F)F)NC(=O)CC(c1cccc(-c3ccc(N)nc3)c1)=N2.
What is the InChIKey of 4-[3-(6-amino-3-pyridinyl)phenyl]-7-methyl-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one?
The InChIKey is JDKIKCPGDWEOOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N4O/c1-12-7-18-19(9-16(12)22(23,24)25)29-21(30)10-17(28-18)14-4-2-3-13(8-14)15-5-6-20(26)27-11-15/h2-9,11H,10H2,1H3,(H2,26,27)(H,29,30).
What are the key properties of 4-[3-(6-amino-3-pyridinyl)phenyl]-7-methyl-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one?
4-[3-(6-amino-3-pyridinyl)phenyl]-7-methyl-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one has a molecular weight of 410.40 g/mol, XLogP of 5.12, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(6-amino-3-pyridinyl)phenyl]-7-methyl-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one is sourced from PubChem (CID 22317185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).