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

C25H23F3N4O — CID 53320742

IUPAC4-[3-[2-[(dimethylamino)methyl]-4-pyridinyl]phenyl]-7-methyl-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one
SMILESCc1cc2c(cc1C(F)(F)F)NC(=O)CC(c1cccc(-c3ccnc(CN(C)C)c3)c1)=N2
InChIInChI=1S/C25H23F3N4O/c1-15-9-22-23(12-20(15)25(26,27)28)31-24(33)13-21(30-22)18-6-4-5-16(10-18)17-7-8-29-19(11-17)14-32(2)3/h4-12H,13-14H2,1-3H3,(H,31,33)
InChIKeyHBHBCZHIGCSBCR-UHFFFAOYSA-N
MW452.48 g/mol
LogP5.60
Rot. Bonds4

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

4-[3-[2-[(dimethylamino)methyl]-4-pyridinyl]phenyl]-7-methyl-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one (PubChem CID 53320742) has the molecular formula C25H23F3N4O and a molecular weight of 452.48 g/mol. Its IUPAC name is 4-[3-[2-[(dimethylamino)methyl]-4-pyridinyl]phenyl]-7-methyl-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one.

Molecular Properties

Compound Name4-[3-[2-[(dimethylamino)methyl]-4-pyridinyl]phenyl]-7-methyl-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one
PubChem CID53320742
Molecular FormulaC25H23F3N4O
Molecular Weight452.48 g/mol
Exact Mass452.18
IUPAC Name4-[3-[2-[(dimethylamino)methyl]-4-pyridinyl]phenyl]-7-methyl-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one
SMILESCc1cc2c(cc1C(F)(F)F)NC(=O)CC(c1cccc(-c3ccnc(CN(C)C)c3)c1)=N2
InChIInChI=1S/C25H23F3N4O/c1-15-9-22-23(12-20(15)25(26,27)28)31-24(33)13-21(30-22)18-6-4-5-16(10-18)17-7-8-29-19(11-17)14-32(2)3/h4-12H,13-14H2,1-3H3,(H,31,33)
InChIKeyHBHBCZHIGCSBCR-UHFFFAOYSA-N
XLogP5.60
TPSA57.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.48
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-[(dimethylamino)methyl]-4-pyridinyl]phenyl]-7-methyl-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one?
The IUPAC name of 4-[3-[2-[(dimethylamino)methyl]-4-pyridinyl]phenyl]-7-methyl-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one (CID 53320742) is 4-[3-[2-[(dimethylamino)methyl]-4-pyridinyl]phenyl]-7-methyl-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one.
What is the SMILES notation for 4-[3-[2-[(dimethylamino)methyl]-4-pyridinyl]phenyl]-7-methyl-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one?
The canonical SMILES for 4-[3-[2-[(dimethylamino)methyl]-4-pyridinyl]phenyl]-7-methyl-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one is Cc1cc2c(cc1C(F)(F)F)NC(=O)CC(c1cccc(-c3ccnc(CN(C)C)c3)c1)=N2.
What is the InChIKey of 4-[3-[2-[(dimethylamino)methyl]-4-pyridinyl]phenyl]-7-methyl-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one?
The InChIKey is HBHBCZHIGCSBCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N4O/c1-15-9-22-23(12-20(15)25(26,27)28)31-24(33)13-21(30-22)18-6-4-5-16(10-18)17-7-8-29-19(11-17)14-32(2)3/h4-12H,13-14H2,1-3H3,(H,31,33).
What are the key properties of 4-[3-[2-[(dimethylamino)methyl]-4-pyridinyl]phenyl]-7-methyl-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one?
4-[3-[2-[(dimethylamino)methyl]-4-pyridinyl]phenyl]-7-methyl-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one has a molecular weight of 452.48 g/mol, XLogP of 5.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-[(dimethylamino)methyl]-4-pyridinyl]phenyl]-7-methyl-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one is sourced from PubChem (CID 53320742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).