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

C35H37F2N3O4 — CID 143736068

IUPAC[4-(2,2-dimethylbutyl)-2-[2-fluoro-4-[(3-fluorophenyl)methoxy]phenyl]-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(OCc3cccc(F)c3)cc2F)N(C(=O)c2nc(C)oc2C)c2cccc(O)c2N1
InChIInChI=1S/C35H37F2N3O4/c1-7-35(5,6)18-28-20(2)33(26-15-14-25(17-27(26)37)43-19-23-10-8-11-24(36)16-23)40(29-12-9-13-30(41)32(29)39-28)34(42)31-21(3)44-22(4)38-31/h8-17,33,39,41H,7,18-19H2,1-6H3
InChIKeyYDECMNDIAXFLDR-UHFFFAOYSA-N
MW601.69 g/mol
LogP8.77
Rot. Bonds8

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

[4-(2,2-dimethylbutyl)-2-[2-fluoro-4-[(3-fluorophenyl)methoxy]phenyl]-6-hydroxy-3-methyl-2,5-dihydro-1,5-benzodiazepin-1-yl]-(2,5-dimethyl-1,3-oxazol-4-yl)methanone (PubChem CID 143736068) has the molecular formula C35H37F2N3O4 and a molecular weight of 601.69 g/mol. Its IUPAC name is [4-(2,2-dimethylbutyl)-2-[2-fluoro-4-[(3-fluorophenyl)methoxy]phenyl]-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[4-(2,2-dimethylbutyl)-2-[2-fluoro-4-[(3-fluorophenyl)methoxy]phenyl]-6-hydroxy-3-methyl-2,5-dihydro-1,5-benzodiazepin-1-yl]-(2,5-dimethyl-1,3-oxazol-4-yl)methanone
PubChem CID143736068
Molecular FormulaC35H37F2N3O4
Molecular Weight601.69 g/mol
Exact Mass601.28
IUPAC Name[4-(2,2-dimethylbutyl)-2-[2-fluoro-4-[(3-fluorophenyl)methoxy]phenyl]-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(OCc3cccc(F)c3)cc2F)N(C(=O)c2nc(C)oc2C)c2cccc(O)c2N1
InChIInChI=1S/C35H37F2N3O4/c1-7-35(5,6)18-28-20(2)33(26-15-14-25(17-27(26)37)43-19-23-10-8-11-24(36)16-23)40(29-12-9-13-30(41)32(29)39-28)34(42)31-21(3)44-22(4)38-31/h8-17,33,39,41H,7,18-19H2,1-6H3
InChIKeyYDECMNDIAXFLDR-UHFFFAOYSA-N
XLogP8.77
TPSA87.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.69
LogP ≤ 58.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(2,2-dimethylbutyl)-2-[2-fluoro-4-[(3-fluorophenyl)methoxy]phenyl]-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 [4-(2,2-dimethylbutyl)-2-[2-fluoro-4-[(3-fluorophenyl)methoxy]phenyl]-6-hydroxy-3-methyl-2,5-dihydro-1,5-benzodiazepin-1-yl]-(2,5-dimethyl-1,3-oxazol-4-yl)methanone (CID 143736068) is [4-(2,2-dimethylbutyl)-2-[2-fluoro-4-[(3-fluorophenyl)methoxy]phenyl]-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 [4-(2,2-dimethylbutyl)-2-[2-fluoro-4-[(3-fluorophenyl)methoxy]phenyl]-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 [4-(2,2-dimethylbutyl)-2-[2-fluoro-4-[(3-fluorophenyl)methoxy]phenyl]-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(OCc3cccc(F)c3)cc2F)N(C(=O)c2nc(C)oc2C)c2cccc(O)c2N1.
What is the InChIKey of [4-(2,2-dimethylbutyl)-2-[2-fluoro-4-[(3-fluorophenyl)methoxy]phenyl]-6-hydroxy-3-methyl-2,5-dihydro-1,5-benzodiazepin-1-yl]-(2,5-dimethyl-1,3-oxazol-4-yl)methanone?
The InChIKey is YDECMNDIAXFLDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37F2N3O4/c1-7-35(5,6)18-28-20(2)33(26-15-14-25(17-27(26)37)43-19-23-10-8-11-24(36)16-23)40(29-12-9-13-30(41)32(29)39-28)34(42)31-21(3)44-22(4)38-31/h8-17,33,39,41H,7,18-19H2,1-6H3.
What are the key properties of [4-(2,2-dimethylbutyl)-2-[2-fluoro-4-[(3-fluorophenyl)methoxy]phenyl]-6-hydroxy-3-methyl-2,5-dihydro-1,5-benzodiazepin-1-yl]-(2,5-dimethyl-1,3-oxazol-4-yl)methanone?
[4-(2,2-dimethylbutyl)-2-[2-fluoro-4-[(3-fluorophenyl)methoxy]phenyl]-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 601.69 g/mol, XLogP of 8.77, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,2-dimethylbutyl)-2-[2-fluoro-4-[(3-fluorophenyl)methoxy]phenyl]-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 143736068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).