1-[3-(dimethylamino)phenyl]-3-[1-(3,3-dimethylbutyl)-5-(2-fluorophenyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]urea

C30H34FN5O3 — CID 10768579

IUPAC1-[3-(dimethylamino)phenyl]-3-[1-(3,3-dimethylbutyl)-5-(2-fluorophenyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]urea
SMILESCN(C)c1cccc(NC(=O)NC2C(=O)N(CCC(C)(C)C)c3ccccc3N(c3ccccc3F)C2=O)c1
InChIInChI=1S/C30H34FN5O3/c1-30(2,3)17-18-35-24-15-8-9-16-25(24)36(23-14-7-6-13-22(23)31)28(38)26(27(35)37)33-29(39)32-20-11-10-12-21(19-20)34(4)5/h6-16,19,26H,17-18H2,1-5H3,(H2,32,33,39)
InChIKeyDXBZKZASSVRYNZ-UHFFFAOYSA-N
MW531.63 g/mol
LogP5.53
Rot. Bonds6

About 1-[3-(dimethylamino)phenyl]-3-[1-(3,3-dimethylbutyl)-5-(2-fluorophenyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]urea

1-[3-(dimethylamino)phenyl]-3-[1-(3,3-dimethylbutyl)-5-(2-fluorophenyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]urea (PubChem CID 10768579) has the molecular formula C30H34FN5O3 and a molecular weight of 531.63 g/mol. Its IUPAC name is 1-[3-(dimethylamino)phenyl]-3-[1-(3,3-dimethylbutyl)-5-(2-fluorophenyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]urea.

Molecular Properties

Compound Name1-[3-(dimethylamino)phenyl]-3-[1-(3,3-dimethylbutyl)-5-(2-fluorophenyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]urea
PubChem CID10768579
Molecular FormulaC30H34FN5O3
Molecular Weight531.63 g/mol
Exact Mass531.26
IUPAC Name1-[3-(dimethylamino)phenyl]-3-[1-(3,3-dimethylbutyl)-5-(2-fluorophenyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]urea
SMILESCN(C)c1cccc(NC(=O)NC2C(=O)N(CCC(C)(C)C)c3ccccc3N(c3ccccc3F)C2=O)c1
InChIInChI=1S/C30H34FN5O3/c1-30(2,3)17-18-35-24-15-8-9-16-25(24)36(23-14-7-6-13-22(23)31)28(38)26(27(35)37)33-29(39)32-20-11-10-12-21(19-20)34(4)5/h6-16,19,26H,17-18H2,1-5H3,(H2,32,33,39)
InChIKeyDXBZKZASSVRYNZ-UHFFFAOYSA-N
XLogP5.53
TPSA84.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.63
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(dimethylamino)phenyl]-3-[1-(3,3-dimethylbutyl)-5-(2-fluorophenyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]urea?
The IUPAC name of 1-[3-(dimethylamino)phenyl]-3-[1-(3,3-dimethylbutyl)-5-(2-fluorophenyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]urea (CID 10768579) is 1-[3-(dimethylamino)phenyl]-3-[1-(3,3-dimethylbutyl)-5-(2-fluorophenyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]urea.
What is the SMILES notation for 1-[3-(dimethylamino)phenyl]-3-[1-(3,3-dimethylbutyl)-5-(2-fluorophenyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]urea?
The canonical SMILES for 1-[3-(dimethylamino)phenyl]-3-[1-(3,3-dimethylbutyl)-5-(2-fluorophenyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]urea is CN(C)c1cccc(NC(=O)NC2C(=O)N(CCC(C)(C)C)c3ccccc3N(c3ccccc3F)C2=O)c1.
What is the InChIKey of 1-[3-(dimethylamino)phenyl]-3-[1-(3,3-dimethylbutyl)-5-(2-fluorophenyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]urea?
The InChIKey is DXBZKZASSVRYNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34FN5O3/c1-30(2,3)17-18-35-24-15-8-9-16-25(24)36(23-14-7-6-13-22(23)31)28(38)26(27(35)37)33-29(39)32-20-11-10-12-21(19-20)34(4)5/h6-16,19,26H,17-18H2,1-5H3,(H2,32,33,39).
What are the key properties of 1-[3-(dimethylamino)phenyl]-3-[1-(3,3-dimethylbutyl)-5-(2-fluorophenyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]urea?
1-[3-(dimethylamino)phenyl]-3-[1-(3,3-dimethylbutyl)-5-(2-fluorophenyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]urea has a molecular weight of 531.63 g/mol, XLogP of 5.53, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(dimethylamino)phenyl]-3-[1-(3,3-dimethylbutyl)-5-(2-fluorophenyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]urea is sourced from PubChem (CID 10768579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).