1-tert-butyl-3-[4-[7-chloro-2-oxo-3-(2-phenylethyl)-1,3-dihydro-1,4-benzodiazepin-5-yl]phenyl]urea;ethane

C30H35ClN4O2 — CID 145475875

About 1-tert-butyl-3-[4-[7-chloro-2-oxo-3-(2-phenylethyl)-1,3-dihydro-1,4-benzodiazepin-5-yl]phenyl]urea;ethane

1-tert-butyl-3-[4-[7-chloro-2-oxo-3-(2-phenylethyl)-1,3-dihydro-1,4-benzodiazepin-5-yl]phenyl]urea;ethane (PubChem CID 145475875) has the molecular formula C30H35ClN4O2 and a molecular weight of 519.09 g/mol. Its IUPAC name is 1-tert-butyl-3-[4-[7-chloro-2-oxo-3-(2-phenylethyl)-1,3-dihydro-1,4-benzodiazepin-5-yl]phenyl]urea;ethane.

Molecular Properties

• Compound Name: 1-tert-butyl-3-[4-[7-chloro-2-oxo-3-(2-phenylethyl)-1,3-dihydro-1,4-benzodiazepin-5-yl]phenyl]urea;ethane
• PubChem CID: 145475875
• Molecular Formula: C30H35ClN4O2
• Molecular Weight: 519.09 g/mol
• Exact Mass: 518.24
• IUPAC Name: 1-tert-butyl-3-[4-[7-chloro-2-oxo-3-(2-phenylethyl)-1,3-dihydro-1,4-benzodiazepin-5-yl]phenyl]urea;ethane
• SMILES: CC.CC(C)(C)NC(=O)Nc1ccc(C2=NC(CCc3ccccc3)C(=O)Nc3ccc(Cl)cc32)cc1
• InChI: InChI=1S/C28H29ClN4O2.C2H6/c1-28(2,3)33-27(35)30-21-13-10-19(11-14-21)25-22-17-20(29)12-16-23(22)32-26(34)24(31-25)15-9-18-7-5-4-6-8-18;1-2/h4-8,10-14,16-17,24H,9,15H2,1-3H3,(H,32,34)(H2,30,33,35);1-2H3
• InChIKey: IFDZSGCFZSECAE-UHFFFAOYSA-N
• XLogP: 7.08
• TPSA: 82.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.09
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[4-[7-chloro-2-oxo-3-(2-phenylethyl)-1,3-dihydro-1,4-benzodiazepin-5-yl]phenyl]urea;ethane?

The IUPAC name of 1-tert-butyl-3-[4-[7-chloro-2-oxo-3-(2-phenylethyl)-1,3-dihydro-1,4-benzodiazepin-5-yl]phenyl]urea;ethane (CID 145475875) is 1-tert-butyl-3-[4-[7-chloro-2-oxo-3-(2-phenylethyl)-1,3-dihydro-1,4-benzodiazepin-5-yl]phenyl]urea;ethane.

What is the SMILES notation for 1-tert-butyl-3-[4-[7-chloro-2-oxo-3-(2-phenylethyl)-1,3-dihydro-1,4-benzodiazepin-5-yl]phenyl]urea;ethane?

The canonical SMILES for 1-tert-butyl-3-[4-[7-chloro-2-oxo-3-(2-phenylethyl)-1,3-dihydro-1,4-benzodiazepin-5-yl]phenyl]urea;ethane is CC.CC(C)(C)NC(=O)Nc1ccc(C2=NC(CCc3ccccc3)C(=O)Nc3ccc(Cl)cc32)cc1.

What is the InChIKey of 1-tert-butyl-3-[4-[7-chloro-2-oxo-3-(2-phenylethyl)-1,3-dihydro-1,4-benzodiazepin-5-yl]phenyl]urea;ethane?

The InChIKey is IFDZSGCFZSECAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClN4O2.C2H6/c1-28(2,3)33-27(35)30-21-13-10-19(11-14-21)25-22-17-20(29)12-16-23(22)32-26(34)24(31-25)15-9-18-7-5-4-6-8-18;1-2/h4-8,10-14,16-17,24H,9,15H2,1-3H3,(H,32,34)(H2,30,33,35);1-2H3.

What are the key properties of 1-tert-butyl-3-[4-[7-chloro-2-oxo-3-(2-phenylethyl)-1,3-dihydro-1,4-benzodiazepin-5-yl]phenyl]urea;ethane?

1-tert-butyl-3-[4-[7-chloro-2-oxo-3-(2-phenylethyl)-1,3-dihydro-1,4-benzodiazepin-5-yl]phenyl]urea;ethane has a molecular weight of 519.09 g/mol, XLogP of 7.08, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-tert-butyl-3-[4-[7-chloro-2-oxo-3-(2-phenylethyl)-1,3-dihydro-1,4-benzodiazepin-5-yl]phenyl]urea;ethane is sourced from PubChem (CID 145475875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).