1-(4-methylphenyl)-3-[5-phenyl-7-[2-(2H-tetrazol-5-yl)phenyl]-2,5-dihydro-1-benzoxepin-9-yl]urea

C31H26N6O2 — CID 146309891

IUPAC1-(4-methylphenyl)-3-[5-phenyl-7-[2-(2H-tetrazol-5-yl)phenyl]-2,5-dihydro-1-benzoxepin-9-yl]urea
SMILESCc1ccc(NC(=O)Nc2cc(-c3ccccc3-c3nn[nH]n3)cc3c2OCC=CC3c2ccccc2)cc1
InChIInChI=1S/C31H26N6O2/c1-20-13-15-23(16-14-20)32-31(38)33-28-19-22(25-10-5-6-11-26(25)30-34-36-37-35-30)18-27-24(12-7-17-39-29(27)28)21-8-3-2-4-9-21/h2-16,18-19,24H,17H2,1H3,(H2,32,33,38)(H,34,35,36,37)
InChIKeyROPDQICAVLKEAY-UHFFFAOYSA-N
MW514.59 g/mol
LogP6.57
Rot. Bonds5

About 1-(4-methylphenyl)-3-[5-phenyl-7-[2-(2H-tetrazol-5-yl)phenyl]-2,5-dihydro-1-benzoxepin-9-yl]urea

1-(4-methylphenyl)-3-[5-phenyl-7-[2-(2H-tetrazol-5-yl)phenyl]-2,5-dihydro-1-benzoxepin-9-yl]urea (PubChem CID 146309891) has the molecular formula C31H26N6O2 and a molecular weight of 514.59 g/mol. Its IUPAC name is 1-(4-methylphenyl)-3-[5-phenyl-7-[2-(2H-tetrazol-5-yl)phenyl]-2,5-dihydro-1-benzoxepin-9-yl]urea.

Molecular Properties

Compound Name1-(4-methylphenyl)-3-[5-phenyl-7-[2-(2H-tetrazol-5-yl)phenyl]-2,5-dihydro-1-benzoxepin-9-yl]urea
PubChem CID146309891
Molecular FormulaC31H26N6O2
Molecular Weight514.59 g/mol
Exact Mass514.21
IUPAC Name1-(4-methylphenyl)-3-[5-phenyl-7-[2-(2H-tetrazol-5-yl)phenyl]-2,5-dihydro-1-benzoxepin-9-yl]urea
SMILESCc1ccc(NC(=O)Nc2cc(-c3ccccc3-c3nn[nH]n3)cc3c2OCC=CC3c2ccccc2)cc1
InChIInChI=1S/C31H26N6O2/c1-20-13-15-23(16-14-20)32-31(38)33-28-19-22(25-10-5-6-11-26(25)30-34-36-37-35-30)18-27-24(12-7-17-39-29(27)28)21-8-3-2-4-9-21/h2-16,18-19,24H,17H2,1H3,(H2,32,33,38)(H,34,35,36,37)
InChIKeyROPDQICAVLKEAY-UHFFFAOYSA-N
XLogP6.57
TPSA104.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.59
LogP ≤ 56.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-3-[5-phenyl-7-[2-(2H-tetrazol-5-yl)phenyl]-2,5-dihydro-1-benzoxepin-9-yl]urea?
The IUPAC name of 1-(4-methylphenyl)-3-[5-phenyl-7-[2-(2H-tetrazol-5-yl)phenyl]-2,5-dihydro-1-benzoxepin-9-yl]urea (CID 146309891) is 1-(4-methylphenyl)-3-[5-phenyl-7-[2-(2H-tetrazol-5-yl)phenyl]-2,5-dihydro-1-benzoxepin-9-yl]urea.
What is the SMILES notation for 1-(4-methylphenyl)-3-[5-phenyl-7-[2-(2H-tetrazol-5-yl)phenyl]-2,5-dihydro-1-benzoxepin-9-yl]urea?
The canonical SMILES for 1-(4-methylphenyl)-3-[5-phenyl-7-[2-(2H-tetrazol-5-yl)phenyl]-2,5-dihydro-1-benzoxepin-9-yl]urea is Cc1ccc(NC(=O)Nc2cc(-c3ccccc3-c3nn[nH]n3)cc3c2OCC=CC3c2ccccc2)cc1.
What is the InChIKey of 1-(4-methylphenyl)-3-[5-phenyl-7-[2-(2H-tetrazol-5-yl)phenyl]-2,5-dihydro-1-benzoxepin-9-yl]urea?
The InChIKey is ROPDQICAVLKEAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26N6O2/c1-20-13-15-23(16-14-20)32-31(38)33-28-19-22(25-10-5-6-11-26(25)30-34-36-37-35-30)18-27-24(12-7-17-39-29(27)28)21-8-3-2-4-9-21/h2-16,18-19,24H,17H2,1H3,(H2,32,33,38)(H,34,35,36,37).
What are the key properties of 1-(4-methylphenyl)-3-[5-phenyl-7-[2-(2H-tetrazol-5-yl)phenyl]-2,5-dihydro-1-benzoxepin-9-yl]urea?
1-(4-methylphenyl)-3-[5-phenyl-7-[2-(2H-tetrazol-5-yl)phenyl]-2,5-dihydro-1-benzoxepin-9-yl]urea has a molecular weight of 514.59 g/mol, XLogP of 6.57, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-3-[5-phenyl-7-[2-(2H-tetrazol-5-yl)phenyl]-2,5-dihydro-1-benzoxepin-9-yl]urea is sourced from PubChem (CID 146309891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).