1-(2,3-dihydro-1H-inden-5-yl)-3-[2-oxo-1-[[3-(propan-2-ylcarbamoylamino)phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]urea

C31H35N5O3 — CID 10649777

IUPAC1-(2,3-dihydro-1H-inden-5-yl)-3-[2-oxo-1-[[3-(propan-2-ylcarbamoylamino)phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]urea
SMILESCC(C)NC(=O)Nc1cccc(CN2C(=O)C(NC(=O)Nc3ccc4c(c3)CCC4)CCc3ccccc32)c1
InChIInChI=1S/C31H35N5O3/c1-20(2)32-30(38)33-25-11-5-7-21(17-25)19-36-28-12-4-3-8-23(28)14-16-27(29(36)37)35-31(39)34-26-15-13-22-9-6-10-24(22)18-26/h3-5,7-8,11-13,15,17-18,20,27H,6,9-10,14,16,19H2,1-2H3,(H2,32,33,38)(H2,34,35,39)
InChIKeyDGIZXAPHRQPHRE-UHFFFAOYSA-N
MW525.65 g/mol
LogP5.37
Rot. Bonds6

About 1-(2,3-dihydro-1H-inden-5-yl)-3-[2-oxo-1-[[3-(propan-2-ylcarbamoylamino)phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]urea

1-(2,3-dihydro-1H-inden-5-yl)-3-[2-oxo-1-[[3-(propan-2-ylcarbamoylamino)phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]urea (PubChem CID 10649777) has the molecular formula C31H35N5O3 and a molecular weight of 525.65 g/mol. Its IUPAC name is 1-(2,3-dihydro-1H-inden-5-yl)-3-[2-oxo-1-[[3-(propan-2-ylcarbamoylamino)phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]urea.

Molecular Properties

Compound Name1-(2,3-dihydro-1H-inden-5-yl)-3-[2-oxo-1-[[3-(propan-2-ylcarbamoylamino)phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]urea
PubChem CID10649777
Molecular FormulaC31H35N5O3
Molecular Weight525.65 g/mol
Exact Mass525.27
IUPAC Name1-(2,3-dihydro-1H-inden-5-yl)-3-[2-oxo-1-[[3-(propan-2-ylcarbamoylamino)phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]urea
SMILESCC(C)NC(=O)Nc1cccc(CN2C(=O)C(NC(=O)Nc3ccc4c(c3)CCC4)CCc3ccccc32)c1
InChIInChI=1S/C31H35N5O3/c1-20(2)32-30(38)33-25-11-5-7-21(17-25)19-36-28-12-4-3-8-23(28)14-16-27(29(36)37)35-31(39)34-26-15-13-22-9-6-10-24(22)18-26/h3-5,7-8,11-13,15,17-18,20,27H,6,9-10,14,16,19H2,1-2H3,(H2,32,33,38)(H2,34,35,39)
InChIKeyDGIZXAPHRQPHRE-UHFFFAOYSA-N
XLogP5.37
TPSA102.57 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.65
LogP ≤ 55.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Analyze 1-(2,3-dihydro-1H-inden-5-yl)-3-[2-oxo-1-[[3-(propan-2-ylcarbamoylamino)phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1H-inden-5-yl)-3-[2-oxo-1-[[3-(propan-2-ylcarbamoylamino)phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]urea?
The IUPAC name of 1-(2,3-dihydro-1H-inden-5-yl)-3-[2-oxo-1-[[3-(propan-2-ylcarbamoylamino)phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]urea (CID 10649777) is 1-(2,3-dihydro-1H-inden-5-yl)-3-[2-oxo-1-[[3-(propan-2-ylcarbamoylamino)phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]urea.
What is the SMILES notation for 1-(2,3-dihydro-1H-inden-5-yl)-3-[2-oxo-1-[[3-(propan-2-ylcarbamoylamino)phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]urea?
The canonical SMILES for 1-(2,3-dihydro-1H-inden-5-yl)-3-[2-oxo-1-[[3-(propan-2-ylcarbamoylamino)phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]urea is CC(C)NC(=O)Nc1cccc(CN2C(=O)C(NC(=O)Nc3ccc4c(c3)CCC4)CCc3ccccc32)c1.
What is the InChIKey of 1-(2,3-dihydro-1H-inden-5-yl)-3-[2-oxo-1-[[3-(propan-2-ylcarbamoylamino)phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]urea?
The InChIKey is DGIZXAPHRQPHRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N5O3/c1-20(2)32-30(38)33-25-11-5-7-21(17-25)19-36-28-12-4-3-8-23(28)14-16-27(29(36)37)35-31(39)34-26-15-13-22-9-6-10-24(22)18-26/h3-5,7-8,11-13,15,17-18,20,27H,6,9-10,14,16,19H2,1-2H3,(H2,32,33,38)(H2,34,35,39).
What are the key properties of 1-(2,3-dihydro-1H-inden-5-yl)-3-[2-oxo-1-[[3-(propan-2-ylcarbamoylamino)phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]urea?
1-(2,3-dihydro-1H-inden-5-yl)-3-[2-oxo-1-[[3-(propan-2-ylcarbamoylamino)phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]urea has a molecular weight of 525.65 g/mol, XLogP of 5.37, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1H-inden-5-yl)-3-[2-oxo-1-[[3-(propan-2-ylcarbamoylamino)phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]urea is sourced from PubChem (CID 10649777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).