1-methyl-7-phenyl-5-[4-(trifluoromethoxy)phenyl]-3H-1,4-benzodiazepin-2-one

C23H17F3N2O2 — CID 11327337

IUPAC1-methyl-7-phenyl-5-[4-(trifluoromethoxy)phenyl]-3H-1,4-benzodiazepin-2-one
SMILESCN1C(=O)CN=C(c2ccc(OC(F)(F)F)cc2)c2cc(-c3ccccc3)ccc21
InChIInChI=1S/C23H17F3N2O2/c1-28-20-12-9-17(15-5-3-2-4-6-15)13-19(20)22(27-14-21(28)29)16-7-10-18(11-8-16)30-23(24,25)26/h2-13H,14H2,1H3
InChIKeyXFCFSBFKOUQYPB-UHFFFAOYSA-N
MW410.40 g/mol
LogP5.07
Rot. Bonds3

About 1-methyl-7-phenyl-5-[4-(trifluoromethoxy)phenyl]-3H-1,4-benzodiazepin-2-one

1-methyl-7-phenyl-5-[4-(trifluoromethoxy)phenyl]-3H-1,4-benzodiazepin-2-one (PubChem CID 11327337) has the molecular formula C23H17F3N2O2 and a molecular weight of 410.40 g/mol. Its IUPAC name is 1-methyl-7-phenyl-5-[4-(trifluoromethoxy)phenyl]-3H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name1-methyl-7-phenyl-5-[4-(trifluoromethoxy)phenyl]-3H-1,4-benzodiazepin-2-one
PubChem CID11327337
Molecular FormulaC23H17F3N2O2
Molecular Weight410.40 g/mol
Exact Mass410.12
IUPAC Name1-methyl-7-phenyl-5-[4-(trifluoromethoxy)phenyl]-3H-1,4-benzodiazepin-2-one
SMILESCN1C(=O)CN=C(c2ccc(OC(F)(F)F)cc2)c2cc(-c3ccccc3)ccc21
InChIInChI=1S/C23H17F3N2O2/c1-28-20-12-9-17(15-5-3-2-4-6-15)13-19(20)22(27-14-21(28)29)16-7-10-18(11-8-16)30-23(24,25)26/h2-13H,14H2,1H3
InChIKeyXFCFSBFKOUQYPB-UHFFFAOYSA-N
XLogP5.07
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.40
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-7-phenyl-5-[4-(trifluoromethoxy)phenyl]-3H-1,4-benzodiazepin-2-one?
The IUPAC name of 1-methyl-7-phenyl-5-[4-(trifluoromethoxy)phenyl]-3H-1,4-benzodiazepin-2-one (CID 11327337) is 1-methyl-7-phenyl-5-[4-(trifluoromethoxy)phenyl]-3H-1,4-benzodiazepin-2-one.
What is the SMILES notation for 1-methyl-7-phenyl-5-[4-(trifluoromethoxy)phenyl]-3H-1,4-benzodiazepin-2-one?
The canonical SMILES for 1-methyl-7-phenyl-5-[4-(trifluoromethoxy)phenyl]-3H-1,4-benzodiazepin-2-one is CN1C(=O)CN=C(c2ccc(OC(F)(F)F)cc2)c2cc(-c3ccccc3)ccc21.
What is the InChIKey of 1-methyl-7-phenyl-5-[4-(trifluoromethoxy)phenyl]-3H-1,4-benzodiazepin-2-one?
The InChIKey is XFCFSBFKOUQYPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F3N2O2/c1-28-20-12-9-17(15-5-3-2-4-6-15)13-19(20)22(27-14-21(28)29)16-7-10-18(11-8-16)30-23(24,25)26/h2-13H,14H2,1H3.
What are the key properties of 1-methyl-7-phenyl-5-[4-(trifluoromethoxy)phenyl]-3H-1,4-benzodiazepin-2-one?
1-methyl-7-phenyl-5-[4-(trifluoromethoxy)phenyl]-3H-1,4-benzodiazepin-2-one has a molecular weight of 410.40 g/mol, XLogP of 5.07, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-7-phenyl-5-[4-(trifluoromethoxy)phenyl]-3H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 11327337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).