1-(4-bromophenyl)-3-[1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]urea

C28H35BrN4O3 — CID 21201973

IUPAC1-(4-bromophenyl)-3-[1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]urea
SMILESCC(C)(C)C(=O)CN1C(=O)C(NC(=O)Nc2ccc(Br)cc2)CN(C2CCCCC2)c2ccccc21
InChIInChI=1S/C28H35BrN4O3/c1-28(2,3)25(34)18-33-24-12-8-7-11-23(24)32(21-9-5-4-6-10-21)17-22(26(33)35)31-27(36)30-20-15-13-19(29)14-16-20/h7-8,11-16,21-22H,4-6,9-10,17-18H2,1-3H3,(H2,30,31,36)
InChIKeyZKRNTOKMGBUJLW-UHFFFAOYSA-N
MW555.52 g/mol
LogP5.74
Rot. Bonds5

About 1-(4-bromophenyl)-3-[1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]urea

1-(4-bromophenyl)-3-[1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]urea (PubChem CID 21201973) has the molecular formula C28H35BrN4O3 and a molecular weight of 555.52 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-[1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]urea.

Molecular Properties

Compound Name1-(4-bromophenyl)-3-[1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]urea
PubChem CID21201973
Molecular FormulaC28H35BrN4O3
Molecular Weight555.52 g/mol
Exact Mass554.19
IUPAC Name1-(4-bromophenyl)-3-[1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]urea
SMILESCC(C)(C)C(=O)CN1C(=O)C(NC(=O)Nc2ccc(Br)cc2)CN(C2CCCCC2)c2ccccc21
InChIInChI=1S/C28H35BrN4O3/c1-28(2,3)25(34)18-33-24-12-8-7-11-23(24)32(21-9-5-4-6-10-21)17-22(26(33)35)31-27(36)30-20-15-13-19(29)14-16-20/h7-8,11-16,21-22H,4-6,9-10,17-18H2,1-3H3,(H2,30,31,36)
InChIKeyZKRNTOKMGBUJLW-UHFFFAOYSA-N
XLogP5.74
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.52
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-3-[1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]urea?
The IUPAC name of 1-(4-bromophenyl)-3-[1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]urea (CID 21201973) is 1-(4-bromophenyl)-3-[1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]urea.
What is the SMILES notation for 1-(4-bromophenyl)-3-[1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]urea?
The canonical SMILES for 1-(4-bromophenyl)-3-[1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]urea is CC(C)(C)C(=O)CN1C(=O)C(NC(=O)Nc2ccc(Br)cc2)CN(C2CCCCC2)c2ccccc21.
What is the InChIKey of 1-(4-bromophenyl)-3-[1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]urea?
The InChIKey is ZKRNTOKMGBUJLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35BrN4O3/c1-28(2,3)25(34)18-33-24-12-8-7-11-23(24)32(21-9-5-4-6-10-21)17-22(26(33)35)31-27(36)30-20-15-13-19(29)14-16-20/h7-8,11-16,21-22H,4-6,9-10,17-18H2,1-3H3,(H2,30,31,36).
What are the key properties of 1-(4-bromophenyl)-3-[1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]urea?
1-(4-bromophenyl)-3-[1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]urea has a molecular weight of 555.52 g/mol, XLogP of 5.74, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-3-[1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]urea is sourced from PubChem (CID 21201973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).