5-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)-1H-pyrimidine-2,4-dione

C20H17N3O4 — CID 45194517

IUPAC5-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)-1H-pyrimidine-2,4-dione
SMILESO=C(c1c[nH]c(=O)[nH]c1=O)N1Cc2ccccc2OC(c2ccccc2)C1
InChIInChI=1S/C20H17N3O4/c24-18-15(10-21-20(26)22-18)19(25)23-11-14-8-4-5-9-16(14)27-17(12-23)13-6-2-1-3-7-13/h1-10,17H,11-12H2,(H2,21,22,24,26)
InChIKeyROVNBBXBCSFCTO-UHFFFAOYSA-N
MW363.37 g/mol
LogP1.84
Rot. Bonds2

About 5-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)-1H-pyrimidine-2,4-dione

5-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)-1H-pyrimidine-2,4-dione (PubChem CID 45194517) has the molecular formula C20H17N3O4 and a molecular weight of 363.37 g/mol. Its IUPAC name is 5-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)-1H-pyrimidine-2,4-dione
PubChem CID45194517
Molecular FormulaC20H17N3O4
Molecular Weight363.37 g/mol
Exact Mass363.12
IUPAC Name5-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)-1H-pyrimidine-2,4-dione
SMILESO=C(c1c[nH]c(=O)[nH]c1=O)N1Cc2ccccc2OC(c2ccccc2)C1
InChIInChI=1S/C20H17N3O4/c24-18-15(10-21-20(26)22-18)19(25)23-11-14-8-4-5-9-16(14)27-17(12-23)13-6-2-1-3-7-13/h1-10,17H,11-12H2,(H2,21,22,24,26)
InChIKeyROVNBBXBCSFCTO-UHFFFAOYSA-N
XLogP1.84
TPSA95.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.37
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)-1H-pyrimidine-2,4-dione (CID 45194517) is 5-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)-1H-pyrimidine-2,4-dione is O=C(c1c[nH]c(=O)[nH]c1=O)N1Cc2ccccc2OC(c2ccccc2)C1.
What is the InChIKey of 5-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)-1H-pyrimidine-2,4-dione?
The InChIKey is ROVNBBXBCSFCTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O4/c24-18-15(10-21-20(26)22-18)19(25)23-11-14-8-4-5-9-16(14)27-17(12-23)13-6-2-1-3-7-13/h1-10,17H,11-12H2,(H2,21,22,24,26).
What are the key properties of 5-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)-1H-pyrimidine-2,4-dione?
5-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)-1H-pyrimidine-2,4-dione has a molecular weight of 363.37 g/mol, XLogP of 1.84, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 45194517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).