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

C28H30N6O5 — CID 10673787

IUPAC1-(4-nitrophenyl)-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)Nc3ccc([N+](=O)[O-])cc3)CCc3ccccc32)c1
InChIInChI=1S/C28H30N6O5/c1-18(2)29-27(36)31-22-8-5-6-19(16-22)17-33-25-9-4-3-7-20(25)10-15-24(26(33)35)32-28(37)30-21-11-13-23(14-12-21)34(38)39/h3-9,11-14,16,18,24H,10,15,17H2,1-2H3,(H2,29,31,36)(H2,30,32,37)
InChIKeyMPVONAQDMLYDNF-UHFFFAOYSA-N
MW530.59 g/mol
LogP4.79
Rot. Bonds7

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

1-(4-nitrophenyl)-3-[2-oxo-1-[[3-(propan-2-ylcarbamoylamino)phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]urea (PubChem CID 10673787) has the molecular formula C28H30N6O5 and a molecular weight of 530.59 g/mol. Its IUPAC name is 1-(4-nitrophenyl)-3-[2-oxo-1-[[3-(propan-2-ylcarbamoylamino)phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]urea.

Molecular Properties

Compound Name1-(4-nitrophenyl)-3-[2-oxo-1-[[3-(propan-2-ylcarbamoylamino)phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]urea
PubChem CID10673787
Molecular FormulaC28H30N6O5
Molecular Weight530.59 g/mol
Exact Mass530.23
IUPAC Name1-(4-nitrophenyl)-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)Nc3ccc([N+](=O)[O-])cc3)CCc3ccccc32)c1
InChIInChI=1S/C28H30N6O5/c1-18(2)29-27(36)31-22-8-5-6-19(16-22)17-33-25-9-4-3-7-20(25)10-15-24(26(33)35)32-28(37)30-21-11-13-23(14-12-21)34(38)39/h3-9,11-14,16,18,24H,10,15,17H2,1-2H3,(H2,29,31,36)(H2,30,32,37)
InChIKeyMPVONAQDMLYDNF-UHFFFAOYSA-N
XLogP4.79
TPSA145.71 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.59
LogP ≤ 54.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-nitrophenyl)-3-[2-oxo-1-[[3-(propan-2-ylcarbamoylamino)phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]urea?
The IUPAC name of 1-(4-nitrophenyl)-3-[2-oxo-1-[[3-(propan-2-ylcarbamoylamino)phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]urea (CID 10673787) is 1-(4-nitrophenyl)-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-(4-nitrophenyl)-3-[2-oxo-1-[[3-(propan-2-ylcarbamoylamino)phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]urea?
The canonical SMILES for 1-(4-nitrophenyl)-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)Nc3ccc([N+](=O)[O-])cc3)CCc3ccccc32)c1.
What is the InChIKey of 1-(4-nitrophenyl)-3-[2-oxo-1-[[3-(propan-2-ylcarbamoylamino)phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]urea?
The InChIKey is MPVONAQDMLYDNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6O5/c1-18(2)29-27(36)31-22-8-5-6-19(16-22)17-33-25-9-4-3-7-20(25)10-15-24(26(33)35)32-28(37)30-21-11-13-23(14-12-21)34(38)39/h3-9,11-14,16,18,24H,10,15,17H2,1-2H3,(H2,29,31,36)(H2,30,32,37).
What are the key properties of 1-(4-nitrophenyl)-3-[2-oxo-1-[[3-(propan-2-ylcarbamoylamino)phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]urea?
1-(4-nitrophenyl)-3-[2-oxo-1-[[3-(propan-2-ylcarbamoylamino)phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]urea has a molecular weight of 530.59 g/mol, XLogP of 4.79, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitrophenyl)-3-[2-oxo-1-[[3-(propan-2-ylcarbamoylamino)phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]urea is sourced from PubChem (CID 10673787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).