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

C29H31FN4O3S — CID 10840039

IUPAC1-[1-(3,3-dimethylbutyl)-5-(2-fluorophenyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]-3-(3-methylsulfanylphenyl)urea
SMILESCSc1cccc(NC(=O)NC2C(=O)N(CCC(C)(C)C)c3ccccc3N(c3ccccc3F)C2=O)c1
InChIInChI=1S/C29H31FN4O3S/c1-29(2,3)16-17-33-23-14-7-8-15-24(23)34(22-13-6-5-12-21(22)30)27(36)25(26(33)35)32-28(37)31-19-10-9-11-20(18-19)38-4/h5-15,18,25H,16-17H2,1-4H3,(H2,31,32,37)
InChIKeyLKPXKRQIQWQJOR-UHFFFAOYSA-N
MW534.66 g/mol
LogP6.19
Rot. Bonds6

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

1-[1-(3,3-dimethylbutyl)-5-(2-fluorophenyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]-3-(3-methylsulfanylphenyl)urea (PubChem CID 10840039) has the molecular formula C29H31FN4O3S and a molecular weight of 534.66 g/mol. Its IUPAC name is 1-[1-(3,3-dimethylbutyl)-5-(2-fluorophenyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]-3-(3-methylsulfanylphenyl)urea.

Molecular Properties

Compound Name1-[1-(3,3-dimethylbutyl)-5-(2-fluorophenyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]-3-(3-methylsulfanylphenyl)urea
PubChem CID10840039
Molecular FormulaC29H31FN4O3S
Molecular Weight534.66 g/mol
Exact Mass534.21
IUPAC Name1-[1-(3,3-dimethylbutyl)-5-(2-fluorophenyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]-3-(3-methylsulfanylphenyl)urea
SMILESCSc1cccc(NC(=O)NC2C(=O)N(CCC(C)(C)C)c3ccccc3N(c3ccccc3F)C2=O)c1
InChIInChI=1S/C29H31FN4O3S/c1-29(2,3)16-17-33-23-14-7-8-15-24(23)34(22-13-6-5-12-21(22)30)27(36)25(26(33)35)32-28(37)31-19-10-9-11-20(18-19)38-4/h5-15,18,25H,16-17H2,1-4H3,(H2,31,32,37)
InChIKeyLKPXKRQIQWQJOR-UHFFFAOYSA-N
XLogP6.19
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.66
LogP ≤ 56.19
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-[1-(3,3-dimethylbutyl)-5-(2-fluorophenyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]-3-(3-methylsulfanylphenyl)urea?
The IUPAC name of 1-[1-(3,3-dimethylbutyl)-5-(2-fluorophenyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]-3-(3-methylsulfanylphenyl)urea (CID 10840039) is 1-[1-(3,3-dimethylbutyl)-5-(2-fluorophenyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]-3-(3-methylsulfanylphenyl)urea.
What is the SMILES notation for 1-[1-(3,3-dimethylbutyl)-5-(2-fluorophenyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]-3-(3-methylsulfanylphenyl)urea?
The canonical SMILES for 1-[1-(3,3-dimethylbutyl)-5-(2-fluorophenyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]-3-(3-methylsulfanylphenyl)urea is CSc1cccc(NC(=O)NC2C(=O)N(CCC(C)(C)C)c3ccccc3N(c3ccccc3F)C2=O)c1.
What is the InChIKey of 1-[1-(3,3-dimethylbutyl)-5-(2-fluorophenyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]-3-(3-methylsulfanylphenyl)urea?
The InChIKey is LKPXKRQIQWQJOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN4O3S/c1-29(2,3)16-17-33-23-14-7-8-15-24(23)34(22-13-6-5-12-21(22)30)27(36)25(26(33)35)32-28(37)31-19-10-9-11-20(18-19)38-4/h5-15,18,25H,16-17H2,1-4H3,(H2,31,32,37).
What are the key properties of 1-[1-(3,3-dimethylbutyl)-5-(2-fluorophenyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]-3-(3-methylsulfanylphenyl)urea?
1-[1-(3,3-dimethylbutyl)-5-(2-fluorophenyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]-3-(3-methylsulfanylphenyl)urea has a molecular weight of 534.66 g/mol, XLogP of 6.19, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3,3-dimethylbutyl)-5-(2-fluorophenyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]-3-(3-methylsulfanylphenyl)urea is sourced from PubChem (CID 10840039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).