1-tert-butyl-3-[3-[[2-oxo-3-(phenylcarbamoylamino)-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]urea

C29H33N5O3 — CID 10529375

IUPAC1-tert-butyl-3-[3-[[2-oxo-3-(phenylcarbamoylamino)-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]urea
SMILESCC(C)(C)NC(=O)Nc1cccc(CN2C(=O)C(NC(=O)Nc3ccccc3)CCc3ccccc32)c1
InChIInChI=1S/C29H33N5O3/c1-29(2,3)33-28(37)31-23-14-9-10-20(18-23)19-34-25-15-8-7-11-21(25)16-17-24(26(34)35)32-27(36)30-22-12-5-4-6-13-22/h4-15,18,24H,16-17,19H2,1-3H3,(H2,30,32,36)(H2,31,33,37)
InChIKeyOFRROJTVRCUBIF-UHFFFAOYSA-N
MW499.62 g/mol
LogP5.28
Rot. Bonds5

About 1-tert-butyl-3-[3-[[2-oxo-3-(phenylcarbamoylamino)-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]urea

1-tert-butyl-3-[3-[[2-oxo-3-(phenylcarbamoylamino)-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]urea (PubChem CID 10529375) has the molecular formula C29H33N5O3 and a molecular weight of 499.62 g/mol. Its IUPAC name is 1-tert-butyl-3-[3-[[2-oxo-3-(phenylcarbamoylamino)-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]urea.

Molecular Properties

Compound Name1-tert-butyl-3-[3-[[2-oxo-3-(phenylcarbamoylamino)-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]urea
PubChem CID10529375
Molecular FormulaC29H33N5O3
Molecular Weight499.62 g/mol
Exact Mass499.26
IUPAC Name1-tert-butyl-3-[3-[[2-oxo-3-(phenylcarbamoylamino)-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]urea
SMILESCC(C)(C)NC(=O)Nc1cccc(CN2C(=O)C(NC(=O)Nc3ccccc3)CCc3ccccc32)c1
InChIInChI=1S/C29H33N5O3/c1-29(2,3)33-28(37)31-23-14-9-10-20(18-23)19-34-25-15-8-7-11-21(25)16-17-24(26(34)35)32-27(36)30-22-12-5-4-6-13-22/h4-15,18,24H,16-17,19H2,1-3H3,(H2,30,32,36)(H2,31,33,37)
InChIKeyOFRROJTVRCUBIF-UHFFFAOYSA-N
XLogP5.28
TPSA102.57 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.62
LogP ≤ 55.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[3-[[2-oxo-3-(phenylcarbamoylamino)-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]urea?
The IUPAC name of 1-tert-butyl-3-[3-[[2-oxo-3-(phenylcarbamoylamino)-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]urea (CID 10529375) is 1-tert-butyl-3-[3-[[2-oxo-3-(phenylcarbamoylamino)-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]urea.
What is the SMILES notation for 1-tert-butyl-3-[3-[[2-oxo-3-(phenylcarbamoylamino)-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]urea?
The canonical SMILES for 1-tert-butyl-3-[3-[[2-oxo-3-(phenylcarbamoylamino)-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]urea is CC(C)(C)NC(=O)Nc1cccc(CN2C(=O)C(NC(=O)Nc3ccccc3)CCc3ccccc32)c1.
What is the InChIKey of 1-tert-butyl-3-[3-[[2-oxo-3-(phenylcarbamoylamino)-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]urea?
The InChIKey is OFRROJTVRCUBIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N5O3/c1-29(2,3)33-28(37)31-23-14-9-10-20(18-23)19-34-25-15-8-7-11-21(25)16-17-24(26(34)35)32-27(36)30-22-12-5-4-6-13-22/h4-15,18,24H,16-17,19H2,1-3H3,(H2,30,32,36)(H2,31,33,37).
What are the key properties of 1-tert-butyl-3-[3-[[2-oxo-3-(phenylcarbamoylamino)-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]urea?
1-tert-butyl-3-[3-[[2-oxo-3-(phenylcarbamoylamino)-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]urea has a molecular weight of 499.62 g/mol, XLogP of 5.28, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[3-[[2-oxo-3-(phenylcarbamoylamino)-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]urea is sourced from PubChem (CID 10529375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).