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

C23H15F6N3O — CID 22317369

IUPAC7-methyl-8-(trifluoromethyl)-4-[3-[2-(trifluoromethyl)-4-pyridinyl]phenyl]-1,3-dihydro-1,5-benzodiazepin-2-one
SMILESCc1cc2c(cc1C(F)(F)F)NC(=O)CC(c1cccc(-c3ccnc(C(F)(F)F)c3)c1)=N2
InChIInChI=1S/C23H15F6N3O/c1-12-7-18-19(10-16(12)22(24,25)26)32-21(33)11-17(31-18)15-4-2-3-13(8-15)14-5-6-30-20(9-14)23(27,28)29/h2-10H,11H2,1H3,(H,32,33)
InChIKeyZAWQLPCJZRQVNC-UHFFFAOYSA-N
MW463.38 g/mol
LogP6.56
Rot. Bonds2

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

7-methyl-8-(trifluoromethyl)-4-[3-[2-(trifluoromethyl)-4-pyridinyl]phenyl]-1,3-dihydro-1,5-benzodiazepin-2-one (PubChem CID 22317369) has the molecular formula C23H15F6N3O and a molecular weight of 463.38 g/mol. Its IUPAC name is 7-methyl-8-(trifluoromethyl)-4-[3-[2-(trifluoromethyl)-4-pyridinyl]phenyl]-1,3-dihydro-1,5-benzodiazepin-2-one.

Molecular Properties

Compound Name7-methyl-8-(trifluoromethyl)-4-[3-[2-(trifluoromethyl)-4-pyridinyl]phenyl]-1,3-dihydro-1,5-benzodiazepin-2-one
PubChem CID22317369
Molecular FormulaC23H15F6N3O
Molecular Weight463.38 g/mol
Exact Mass463.11
IUPAC Name7-methyl-8-(trifluoromethyl)-4-[3-[2-(trifluoromethyl)-4-pyridinyl]phenyl]-1,3-dihydro-1,5-benzodiazepin-2-one
SMILESCc1cc2c(cc1C(F)(F)F)NC(=O)CC(c1cccc(-c3ccnc(C(F)(F)F)c3)c1)=N2
InChIInChI=1S/C23H15F6N3O/c1-12-7-18-19(10-16(12)22(24,25)26)32-21(33)11-17(31-18)15-4-2-3-13(8-15)14-5-6-30-20(9-14)23(27,28)29/h2-10H,11H2,1H3,(H,32,33)
InChIKeyZAWQLPCJZRQVNC-UHFFFAOYSA-N
XLogP6.56
TPSA54.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.38
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-8-(trifluoromethyl)-4-[3-[2-(trifluoromethyl)-4-pyridinyl]phenyl]-1,3-dihydro-1,5-benzodiazepin-2-one?
The IUPAC name of 7-methyl-8-(trifluoromethyl)-4-[3-[2-(trifluoromethyl)-4-pyridinyl]phenyl]-1,3-dihydro-1,5-benzodiazepin-2-one (CID 22317369) is 7-methyl-8-(trifluoromethyl)-4-[3-[2-(trifluoromethyl)-4-pyridinyl]phenyl]-1,3-dihydro-1,5-benzodiazepin-2-one.
What is the SMILES notation for 7-methyl-8-(trifluoromethyl)-4-[3-[2-(trifluoromethyl)-4-pyridinyl]phenyl]-1,3-dihydro-1,5-benzodiazepin-2-one?
The canonical SMILES for 7-methyl-8-(trifluoromethyl)-4-[3-[2-(trifluoromethyl)-4-pyridinyl]phenyl]-1,3-dihydro-1,5-benzodiazepin-2-one is Cc1cc2c(cc1C(F)(F)F)NC(=O)CC(c1cccc(-c3ccnc(C(F)(F)F)c3)c1)=N2.
What is the InChIKey of 7-methyl-8-(trifluoromethyl)-4-[3-[2-(trifluoromethyl)-4-pyridinyl]phenyl]-1,3-dihydro-1,5-benzodiazepin-2-one?
The InChIKey is ZAWQLPCJZRQVNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15F6N3O/c1-12-7-18-19(10-16(12)22(24,25)26)32-21(33)11-17(31-18)15-4-2-3-13(8-15)14-5-6-30-20(9-14)23(27,28)29/h2-10H,11H2,1H3,(H,32,33).
What are the key properties of 7-methyl-8-(trifluoromethyl)-4-[3-[2-(trifluoromethyl)-4-pyridinyl]phenyl]-1,3-dihydro-1,5-benzodiazepin-2-one?
7-methyl-8-(trifluoromethyl)-4-[3-[2-(trifluoromethyl)-4-pyridinyl]phenyl]-1,3-dihydro-1,5-benzodiazepin-2-one has a molecular weight of 463.38 g/mol, XLogP of 6.56, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-8-(trifluoromethyl)-4-[3-[2-(trifluoromethyl)-4-pyridinyl]phenyl]-1,3-dihydro-1,5-benzodiazepin-2-one is sourced from PubChem (CID 22317369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).