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

C29H31N7O3 — CID 10554097

IUPAC1-(1H-indazol-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)Nc3ccc4[nH]ncc4c3)CCc3ccccc32)c1
InChIInChI=1S/C29H31N7O3/c1-18(2)31-28(38)32-22-8-5-6-19(14-22)17-36-26-9-4-3-7-20(26)10-12-25(27(36)37)34-29(39)33-23-11-13-24-21(15-23)16-30-35-24/h3-9,11,13-16,18,25H,10,12,17H2,1-2H3,(H,30,35)(H2,31,32,38)(H2,33,34,39)
InChIKeyBRLBNIBPJJVSFE-UHFFFAOYSA-N
MW525.61 g/mol
LogP4.76
Rot. Bonds6

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

1-(1H-indazol-5-yl)-3-[2-oxo-1-[[3-(propan-2-ylcarbamoylamino)phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]urea (PubChem CID 10554097) has the molecular formula C29H31N7O3 and a molecular weight of 525.61 g/mol. Its IUPAC name is 1-(1H-indazol-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-(1H-indazol-5-yl)-3-[2-oxo-1-[[3-(propan-2-ylcarbamoylamino)phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]urea
PubChem CID10554097
Molecular FormulaC29H31N7O3
Molecular Weight525.61 g/mol
Exact Mass525.25
IUPAC Name1-(1H-indazol-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)Nc3ccc4[nH]ncc4c3)CCc3ccccc32)c1
InChIInChI=1S/C29H31N7O3/c1-18(2)31-28(38)32-22-8-5-6-19(14-22)17-36-26-9-4-3-7-20(26)10-12-25(27(36)37)34-29(39)33-23-11-13-24-21(15-23)16-30-35-24/h3-9,11,13-16,18,25H,10,12,17H2,1-2H3,(H,30,35)(H2,31,32,38)(H2,33,34,39)
InChIKeyBRLBNIBPJJVSFE-UHFFFAOYSA-N
XLogP4.76
TPSA131.25 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.61
LogP ≤ 54.76
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Analyze 1-(1H-indazol-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-(1H-indazol-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-(1H-indazol-5-yl)-3-[2-oxo-1-[[3-(propan-2-ylcarbamoylamino)phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]urea (CID 10554097) is 1-(1H-indazol-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-(1H-indazol-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-(1H-indazol-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)Nc3ccc4[nH]ncc4c3)CCc3ccccc32)c1.
What is the InChIKey of 1-(1H-indazol-5-yl)-3-[2-oxo-1-[[3-(propan-2-ylcarbamoylamino)phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]urea?
The InChIKey is BRLBNIBPJJVSFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N7O3/c1-18(2)31-28(38)32-22-8-5-6-19(14-22)17-36-26-9-4-3-7-20(26)10-12-25(27(36)37)34-29(39)33-23-11-13-24-21(15-23)16-30-35-24/h3-9,11,13-16,18,25H,10,12,17H2,1-2H3,(H,30,35)(H2,31,32,38)(H2,33,34,39).
What are the key properties of 1-(1H-indazol-5-yl)-3-[2-oxo-1-[[3-(propan-2-ylcarbamoylamino)phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]urea?
1-(1H-indazol-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 525.61 g/mol, XLogP of 4.76, 6 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-indazol-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 10554097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).