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

C25H29N7O3 — CID 10552512

IUPAC1-[2-oxo-1-[[3-(propan-2-ylcarbamoylamino)phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]-3-(1H-pyrazol-5-yl)urea
SMILESCC(C)NC(=O)Nc1cccc(CN2C(=O)C(NC(=O)Nc3ccn[nH]3)CCc3ccccc32)c1
InChIInChI=1S/C25H29N7O3/c1-16(2)27-24(34)28-19-8-5-6-17(14-19)15-32-21-9-4-3-7-18(21)10-11-20(23(32)33)29-25(35)30-22-12-13-26-31-22/h3-9,12-14,16,20H,10-11,15H2,1-2H3,(H2,27,28,34)(H3,26,29,30,31,35)
InChIKeyKPMNHOSZCODXRZ-UHFFFAOYSA-N
MW475.55 g/mol
LogP3.61
Rot. Bonds6

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

1-[2-oxo-1-[[3-(propan-2-ylcarbamoylamino)phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]-3-(1H-pyrazol-5-yl)urea (PubChem CID 10552512) has the molecular formula C25H29N7O3 and a molecular weight of 475.55 g/mol. Its IUPAC name is 1-[2-oxo-1-[[3-(propan-2-ylcarbamoylamino)phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]-3-(1H-pyrazol-5-yl)urea.

Molecular Properties

Compound Name1-[2-oxo-1-[[3-(propan-2-ylcarbamoylamino)phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]-3-(1H-pyrazol-5-yl)urea
PubChem CID10552512
Molecular FormulaC25H29N7O3
Molecular Weight475.55 g/mol
Exact Mass475.23
IUPAC Name1-[2-oxo-1-[[3-(propan-2-ylcarbamoylamino)phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]-3-(1H-pyrazol-5-yl)urea
SMILESCC(C)NC(=O)Nc1cccc(CN2C(=O)C(NC(=O)Nc3ccn[nH]3)CCc3ccccc32)c1
InChIInChI=1S/C25H29N7O3/c1-16(2)27-24(34)28-19-8-5-6-17(14-19)15-32-21-9-4-3-7-18(21)10-11-20(23(32)33)29-25(35)30-22-12-13-26-31-22/h3-9,12-14,16,20H,10-11,15H2,1-2H3,(H2,27,28,34)(H3,26,29,30,31,35)
InChIKeyKPMNHOSZCODXRZ-UHFFFAOYSA-N
XLogP3.61
TPSA131.25 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.55
LogP ≤ 53.61
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-oxo-1-[[3-(propan-2-ylcarbamoylamino)phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]-3-(1H-pyrazol-5-yl)urea?
The IUPAC name of 1-[2-oxo-1-[[3-(propan-2-ylcarbamoylamino)phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]-3-(1H-pyrazol-5-yl)urea (CID 10552512) is 1-[2-oxo-1-[[3-(propan-2-ylcarbamoylamino)phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]-3-(1H-pyrazol-5-yl)urea.
What is the SMILES notation for 1-[2-oxo-1-[[3-(propan-2-ylcarbamoylamino)phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]-3-(1H-pyrazol-5-yl)urea?
The canonical SMILES for 1-[2-oxo-1-[[3-(propan-2-ylcarbamoylamino)phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]-3-(1H-pyrazol-5-yl)urea is CC(C)NC(=O)Nc1cccc(CN2C(=O)C(NC(=O)Nc3ccn[nH]3)CCc3ccccc32)c1.
What is the InChIKey of 1-[2-oxo-1-[[3-(propan-2-ylcarbamoylamino)phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]-3-(1H-pyrazol-5-yl)urea?
The InChIKey is KPMNHOSZCODXRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N7O3/c1-16(2)27-24(34)28-19-8-5-6-17(14-19)15-32-21-9-4-3-7-18(21)10-11-20(23(32)33)29-25(35)30-22-12-13-26-31-22/h3-9,12-14,16,20H,10-11,15H2,1-2H3,(H2,27,28,34)(H3,26,29,30,31,35).
What are the key properties of 1-[2-oxo-1-[[3-(propan-2-ylcarbamoylamino)phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]-3-(1H-pyrazol-5-yl)urea?
1-[2-oxo-1-[[3-(propan-2-ylcarbamoylamino)phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]-3-(1H-pyrazol-5-yl)urea has a molecular weight of 475.55 g/mol, XLogP of 3.61, 6 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-oxo-1-[[3-(propan-2-ylcarbamoylamino)phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]-3-(1H-pyrazol-5-yl)urea is sourced from PubChem (CID 10552512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).