2-[2,7-bis(4-fluorophenyl)-4-methyl-4,5-dihydro-1,3-diazepin-3-yl]-1-[4-(1,3-oxazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone

C28H26F2N4O2 — CID 123840052

IUPAC2-[2,7-bis(4-fluorophenyl)-4-methyl-4,5-dihydro-1,3-diazepin-3-yl]-1-[4-(1,3-oxazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone
SMILESCC1CC=C(c2ccc(F)cc2)N=C(c2ccc(F)cc2)N1CC(=O)N1CC=C(c2ncco2)CC1
InChIInChI=1S/C28H26F2N4O2/c1-19-2-11-25(20-3-7-23(29)8-4-20)32-27(21-5-9-24(30)10-6-21)34(19)18-26(35)33-15-12-22(13-16-33)28-31-14-17-36-28/h3-12,14,17,19H,2,13,15-16,18H2,1H3
InChIKeyXYZNKGSXNNBEOX-UHFFFAOYSA-N
MW488.54 g/mol
LogP5.15
Rot. Bonds5

About 2-[2,7-bis(4-fluorophenyl)-4-methyl-4,5-dihydro-1,3-diazepin-3-yl]-1-[4-(1,3-oxazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone

2-[2,7-bis(4-fluorophenyl)-4-methyl-4,5-dihydro-1,3-diazepin-3-yl]-1-[4-(1,3-oxazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone (PubChem CID 123840052) has the molecular formula C28H26F2N4O2 and a molecular weight of 488.54 g/mol. Its IUPAC name is 2-[2,7-bis(4-fluorophenyl)-4-methyl-4,5-dihydro-1,3-diazepin-3-yl]-1-[4-(1,3-oxazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone.

Molecular Properties

Compound Name2-[2,7-bis(4-fluorophenyl)-4-methyl-4,5-dihydro-1,3-diazepin-3-yl]-1-[4-(1,3-oxazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone
PubChem CID123840052
Molecular FormulaC28H26F2N4O2
Molecular Weight488.54 g/mol
Exact Mass488.20
IUPAC Name2-[2,7-bis(4-fluorophenyl)-4-methyl-4,5-dihydro-1,3-diazepin-3-yl]-1-[4-(1,3-oxazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone
SMILESCC1CC=C(c2ccc(F)cc2)N=C(c2ccc(F)cc2)N1CC(=O)N1CC=C(c2ncco2)CC1
InChIInChI=1S/C28H26F2N4O2/c1-19-2-11-25(20-3-7-23(29)8-4-20)32-27(21-5-9-24(30)10-6-21)34(19)18-26(35)33-15-12-22(13-16-33)28-31-14-17-36-28/h3-12,14,17,19H,2,13,15-16,18H2,1H3
InChIKeyXYZNKGSXNNBEOX-UHFFFAOYSA-N
XLogP5.15
TPSA61.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.54
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[2,7-bis(4-fluorophenyl)-4-methyl-4,5-dihydro-1,3-diazepin-3-yl]-1-[4-(1,3-oxazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 89623244
CID 89623244
CID 123501948
CID 123501948
CID 126491266
CID 126491266
CID 145588793
CID 145588793
CID 145605414
CID 145605414
CID 155209404
CID 155209404
CID 173690430
CID 173690430
CID 135944814
CID 135944814
CID 89623022
CID 89623022
CID 135944803
CID 135944803

Frequently Asked Questions

What is the IUPAC name of 2-[2,7-bis(4-fluorophenyl)-4-methyl-4,5-dihydro-1,3-diazepin-3-yl]-1-[4-(1,3-oxazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone?
The IUPAC name of 2-[2,7-bis(4-fluorophenyl)-4-methyl-4,5-dihydro-1,3-diazepin-3-yl]-1-[4-(1,3-oxazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone (CID 123840052) is 2-[2,7-bis(4-fluorophenyl)-4-methyl-4,5-dihydro-1,3-diazepin-3-yl]-1-[4-(1,3-oxazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone.
What is the SMILES notation for 2-[2,7-bis(4-fluorophenyl)-4-methyl-4,5-dihydro-1,3-diazepin-3-yl]-1-[4-(1,3-oxazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone?
The canonical SMILES for 2-[2,7-bis(4-fluorophenyl)-4-methyl-4,5-dihydro-1,3-diazepin-3-yl]-1-[4-(1,3-oxazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone is CC1CC=C(c2ccc(F)cc2)N=C(c2ccc(F)cc2)N1CC(=O)N1CC=C(c2ncco2)CC1.
What is the InChIKey of 2-[2,7-bis(4-fluorophenyl)-4-methyl-4,5-dihydro-1,3-diazepin-3-yl]-1-[4-(1,3-oxazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone?
The InChIKey is XYZNKGSXNNBEOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F2N4O2/c1-19-2-11-25(20-3-7-23(29)8-4-20)32-27(21-5-9-24(30)10-6-21)34(19)18-26(35)33-15-12-22(13-16-33)28-31-14-17-36-28/h3-12,14,17,19H,2,13,15-16,18H2,1H3.
What are the key properties of 2-[2,7-bis(4-fluorophenyl)-4-methyl-4,5-dihydro-1,3-diazepin-3-yl]-1-[4-(1,3-oxazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone?
2-[2,7-bis(4-fluorophenyl)-4-methyl-4,5-dihydro-1,3-diazepin-3-yl]-1-[4-(1,3-oxazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone has a molecular weight of 488.54 g/mol, XLogP of 5.15, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,7-bis(4-fluorophenyl)-4-methyl-4,5-dihydro-1,3-diazepin-3-yl]-1-[4-(1,3-oxazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone is sourced from PubChem (CID 123840052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).