1-[1-[[3-(carbamoylamino)phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-phenylurea

C25H25N5O3 — CID 10718106

IUPAC1-[1-[[3-(carbamoylamino)phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-phenylurea
SMILESNC(=O)Nc1cccc(CN2C(=O)C(NC(=O)Nc3ccccc3)CCc3ccccc32)c1
InChIInChI=1S/C25H25N5O3/c26-24(32)27-20-11-6-7-17(15-20)16-30-22-12-5-4-8-18(22)13-14-21(23(30)31)29-25(33)28-19-9-2-1-3-10-19/h1-12,15,21H,13-14,16H2,(H3,26,27,32)(H2,28,29,33)
InChIKeyIBRPTVGGYJORAN-UHFFFAOYSA-N
MW443.51 g/mol
LogP3.85
Rot. Bonds5

About 1-[1-[[3-(carbamoylamino)phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-phenylurea

1-[1-[[3-(carbamoylamino)phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-phenylurea (PubChem CID 10718106) has the molecular formula C25H25N5O3 and a molecular weight of 443.51 g/mol. Its IUPAC name is 1-[1-[[3-(carbamoylamino)phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-phenylurea.

Molecular Properties

Compound Name1-[1-[[3-(carbamoylamino)phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-phenylurea
PubChem CID10718106
Molecular FormulaC25H25N5O3
Molecular Weight443.51 g/mol
Exact Mass443.20
IUPAC Name1-[1-[[3-(carbamoylamino)phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-phenylurea
SMILESNC(=O)Nc1cccc(CN2C(=O)C(NC(=O)Nc3ccccc3)CCc3ccccc32)c1
InChIInChI=1S/C25H25N5O3/c26-24(32)27-20-11-6-7-17(15-20)16-30-22-12-5-4-8-18(22)13-14-21(23(30)31)29-25(33)28-19-9-2-1-3-10-19/h1-12,15,21H,13-14,16H2,(H3,26,27,32)(H2,28,29,33)
InChIKeyIBRPTVGGYJORAN-UHFFFAOYSA-N
XLogP3.85
TPSA116.56 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.51
LogP ≤ 53.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[[3-(carbamoylamino)phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-phenylurea?
The IUPAC name of 1-[1-[[3-(carbamoylamino)phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-phenylurea (CID 10718106) is 1-[1-[[3-(carbamoylamino)phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-phenylurea.
What is the SMILES notation for 1-[1-[[3-(carbamoylamino)phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-phenylurea?
The canonical SMILES for 1-[1-[[3-(carbamoylamino)phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-phenylurea is NC(=O)Nc1cccc(CN2C(=O)C(NC(=O)Nc3ccccc3)CCc3ccccc32)c1.
What is the InChIKey of 1-[1-[[3-(carbamoylamino)phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-phenylurea?
The InChIKey is IBRPTVGGYJORAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O3/c26-24(32)27-20-11-6-7-17(15-20)16-30-22-12-5-4-8-18(22)13-14-21(23(30)31)29-25(33)28-19-9-2-1-3-10-19/h1-12,15,21H,13-14,16H2,(H3,26,27,32)(H2,28,29,33).
What are the key properties of 1-[1-[[3-(carbamoylamino)phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-phenylurea?
1-[1-[[3-(carbamoylamino)phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-phenylurea has a molecular weight of 443.51 g/mol, XLogP of 3.85, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[[3-(carbamoylamino)phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-phenylurea is sourced from PubChem (CID 10718106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).