[2-[4-[difluoro(phenyl)methoxy]-2-fluorophenyl]-4-(2,2-dimethylbutyl)-6-hydroxy-3-methyl-2,5-dihydro-1,5-benzodiazepin-1-yl]-(2,5-dimethyl-1,3-oxazol-4-yl)methanone

C35H36F3N3O4 — CID 143735829

IUPAC[2-[4-[difluoro(phenyl)methoxy]-2-fluorophenyl]-4-(2,2-dimethylbutyl)-6-hydroxy-3-methyl-2,5-dihydro-1,5-benzodiazepin-1-yl]-(2,5-dimethyl-1,3-oxazol-4-yl)methanone
SMILESCCC(C)(C)CC1=C(C)C(c2ccc(OC(F)(F)c3ccccc3)cc2F)N(C(=O)c2nc(C)oc2C)c2cccc(O)c2N1
InChIInChI=1S/C35H36F3N3O4/c1-7-34(5,6)19-27-20(2)32(25-17-16-24(18-26(25)36)45-35(37,38)23-12-9-8-10-13-23)41(28-14-11-15-29(42)31(28)40-27)33(43)30-21(3)44-22(4)39-30/h8-18,32,40,42H,7,19H2,1-6H3
InChIKeyVCIAVRYHCRKXQR-UHFFFAOYSA-N
MW619.68 g/mol
LogP9.18
Rot. Bonds8

About [2-[4-[difluoro(phenyl)methoxy]-2-fluorophenyl]-4-(2,2-dimethylbutyl)-6-hydroxy-3-methyl-2,5-dihydro-1,5-benzodiazepin-1-yl]-(2,5-dimethyl-1,3-oxazol-4-yl)methanone

[2-[4-[difluoro(phenyl)methoxy]-2-fluorophenyl]-4-(2,2-dimethylbutyl)-6-hydroxy-3-methyl-2,5-dihydro-1,5-benzodiazepin-1-yl]-(2,5-dimethyl-1,3-oxazol-4-yl)methanone (PubChem CID 143735829) has the molecular formula C35H36F3N3O4 and a molecular weight of 619.68 g/mol. Its IUPAC name is [2-[4-[difluoro(phenyl)methoxy]-2-fluorophenyl]-4-(2,2-dimethylbutyl)-6-hydroxy-3-methyl-2,5-dihydro-1,5-benzodiazepin-1-yl]-(2,5-dimethyl-1,3-oxazol-4-yl)methanone.

Molecular Properties

Compound Name[2-[4-[difluoro(phenyl)methoxy]-2-fluorophenyl]-4-(2,2-dimethylbutyl)-6-hydroxy-3-methyl-2,5-dihydro-1,5-benzodiazepin-1-yl]-(2,5-dimethyl-1,3-oxazol-4-yl)methanone
PubChem CID143735829
Molecular FormulaC35H36F3N3O4
Molecular Weight619.68 g/mol
Exact Mass619.27
IUPAC Name[2-[4-[difluoro(phenyl)methoxy]-2-fluorophenyl]-4-(2,2-dimethylbutyl)-6-hydroxy-3-methyl-2,5-dihydro-1,5-benzodiazepin-1-yl]-(2,5-dimethyl-1,3-oxazol-4-yl)methanone
SMILESCCC(C)(C)CC1=C(C)C(c2ccc(OC(F)(F)c3ccccc3)cc2F)N(C(=O)c2nc(C)oc2C)c2cccc(O)c2N1
InChIInChI=1S/C35H36F3N3O4/c1-7-34(5,6)19-27-20(2)32(25-17-16-24(18-26(25)36)45-35(37,38)23-12-9-8-10-13-23)41(28-14-11-15-29(42)31(28)40-27)33(43)30-21(3)44-22(4)39-30/h8-18,32,40,42H,7,19H2,1-6H3
InChIKeyVCIAVRYHCRKXQR-UHFFFAOYSA-N
XLogP9.18
TPSA87.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.68
LogP ≤ 59.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze [2-[4-[difluoro(phenyl)methoxy]-2-fluorophenyl]-4-(2,2-dimethylbutyl)-6-hydroxy-3-methyl-2,5-dihydro-1,5-benzodiazepin-1-yl]-(2,5-dimethyl-1,3-oxazol-4-yl)methanone with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-[4-[difluoro(phenyl)methoxy]-2-fluorophenyl]-4-(2,2-dimethylbutyl)-6-hydroxy-3-methyl-2,5-dihydro-1,5-benzodiazepin-1-yl]-(2,5-dimethyl-1,3-oxazol-4-yl)methanone?
The IUPAC name of [2-[4-[difluoro(phenyl)methoxy]-2-fluorophenyl]-4-(2,2-dimethylbutyl)-6-hydroxy-3-methyl-2,5-dihydro-1,5-benzodiazepin-1-yl]-(2,5-dimethyl-1,3-oxazol-4-yl)methanone (CID 143735829) is [2-[4-[difluoro(phenyl)methoxy]-2-fluorophenyl]-4-(2,2-dimethylbutyl)-6-hydroxy-3-methyl-2,5-dihydro-1,5-benzodiazepin-1-yl]-(2,5-dimethyl-1,3-oxazol-4-yl)methanone.
What is the SMILES notation for [2-[4-[difluoro(phenyl)methoxy]-2-fluorophenyl]-4-(2,2-dimethylbutyl)-6-hydroxy-3-methyl-2,5-dihydro-1,5-benzodiazepin-1-yl]-(2,5-dimethyl-1,3-oxazol-4-yl)methanone?
The canonical SMILES for [2-[4-[difluoro(phenyl)methoxy]-2-fluorophenyl]-4-(2,2-dimethylbutyl)-6-hydroxy-3-methyl-2,5-dihydro-1,5-benzodiazepin-1-yl]-(2,5-dimethyl-1,3-oxazol-4-yl)methanone is CCC(C)(C)CC1=C(C)C(c2ccc(OC(F)(F)c3ccccc3)cc2F)N(C(=O)c2nc(C)oc2C)c2cccc(O)c2N1.
What is the InChIKey of [2-[4-[difluoro(phenyl)methoxy]-2-fluorophenyl]-4-(2,2-dimethylbutyl)-6-hydroxy-3-methyl-2,5-dihydro-1,5-benzodiazepin-1-yl]-(2,5-dimethyl-1,3-oxazol-4-yl)methanone?
The InChIKey is VCIAVRYHCRKXQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36F3N3O4/c1-7-34(5,6)19-27-20(2)32(25-17-16-24(18-26(25)36)45-35(37,38)23-12-9-8-10-13-23)41(28-14-11-15-29(42)31(28)40-27)33(43)30-21(3)44-22(4)39-30/h8-18,32,40,42H,7,19H2,1-6H3.
What are the key properties of [2-[4-[difluoro(phenyl)methoxy]-2-fluorophenyl]-4-(2,2-dimethylbutyl)-6-hydroxy-3-methyl-2,5-dihydro-1,5-benzodiazepin-1-yl]-(2,5-dimethyl-1,3-oxazol-4-yl)methanone?
[2-[4-[difluoro(phenyl)methoxy]-2-fluorophenyl]-4-(2,2-dimethylbutyl)-6-hydroxy-3-methyl-2,5-dihydro-1,5-benzodiazepin-1-yl]-(2,5-dimethyl-1,3-oxazol-4-yl)methanone has a molecular weight of 619.68 g/mol, XLogP of 9.18, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[difluoro(phenyl)methoxy]-2-fluorophenyl]-4-(2,2-dimethylbutyl)-6-hydroxy-3-methyl-2,5-dihydro-1,5-benzodiazepin-1-yl]-(2,5-dimethyl-1,3-oxazol-4-yl)methanone is sourced from PubChem (CID 143735829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).