6-methoxy-N-[2-(3-oxo-5H-1,4-benzoxazepin-4-yl)ethyl]pyrimidine-4-carboxamide

C17H18N4O4 — CID 136565808

IUPAC6-methoxy-N-[2-(3-oxo-5H-1,4-benzoxazepin-4-yl)ethyl]pyrimidine-4-carboxamide
SMILESCOc1cc(C(=O)NCCN2Cc3ccccc3OCC2=O)ncn1
InChIInChI=1S/C17H18N4O4/c1-24-15-8-13(19-11-20-15)17(23)18-6-7-21-9-12-4-2-3-5-14(12)25-10-16(21)22/h2-5,8,11H,6-7,9-10H2,1H3,(H,18,23)
InChIKeySYYUCLOZXPZJEG-UHFFFAOYSA-N
MW342.36 g/mol
LogP0.64
Rot. Bonds5

About 6-methoxy-N-[2-(3-oxo-5H-1,4-benzoxazepin-4-yl)ethyl]pyrimidine-4-carboxamide

6-methoxy-N-[2-(3-oxo-5H-1,4-benzoxazepin-4-yl)ethyl]pyrimidine-4-carboxamide (PubChem CID 136565808) has the molecular formula C17H18N4O4 and a molecular weight of 342.36 g/mol. Its IUPAC name is 6-methoxy-N-[2-(3-oxo-5H-1,4-benzoxazepin-4-yl)ethyl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-methoxy-N-[2-(3-oxo-5H-1,4-benzoxazepin-4-yl)ethyl]pyrimidine-4-carboxamide
PubChem CID136565808
Molecular FormulaC17H18N4O4
Molecular Weight342.36 g/mol
Exact Mass342.13
IUPAC Name6-methoxy-N-[2-(3-oxo-5H-1,4-benzoxazepin-4-yl)ethyl]pyrimidine-4-carboxamide
SMILESCOc1cc(C(=O)NCCN2Cc3ccccc3OCC2=O)ncn1
InChIInChI=1S/C17H18N4O4/c1-24-15-8-13(19-11-20-15)17(23)18-6-7-21-9-12-4-2-3-5-14(12)25-10-16(21)22/h2-5,8,11H,6-7,9-10H2,1H3,(H,18,23)
InChIKeySYYUCLOZXPZJEG-UHFFFAOYSA-N
XLogP0.64
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.36
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-methoxy-N-[2-(3-oxo-5H-1,4-benzoxazepin-4-yl)ethyl]pyrimidine-4-carboxamide?
The IUPAC name of 6-methoxy-N-[2-(3-oxo-5H-1,4-benzoxazepin-4-yl)ethyl]pyrimidine-4-carboxamide (CID 136565808) is 6-methoxy-N-[2-(3-oxo-5H-1,4-benzoxazepin-4-yl)ethyl]pyrimidine-4-carboxamide.
What is the SMILES notation for 6-methoxy-N-[2-(3-oxo-5H-1,4-benzoxazepin-4-yl)ethyl]pyrimidine-4-carboxamide?
The canonical SMILES for 6-methoxy-N-[2-(3-oxo-5H-1,4-benzoxazepin-4-yl)ethyl]pyrimidine-4-carboxamide is COc1cc(C(=O)NCCN2Cc3ccccc3OCC2=O)ncn1.
What is the InChIKey of 6-methoxy-N-[2-(3-oxo-5H-1,4-benzoxazepin-4-yl)ethyl]pyrimidine-4-carboxamide?
The InChIKey is SYYUCLOZXPZJEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O4/c1-24-15-8-13(19-11-20-15)17(23)18-6-7-21-9-12-4-2-3-5-14(12)25-10-16(21)22/h2-5,8,11H,6-7,9-10H2,1H3,(H,18,23).
What are the key properties of 6-methoxy-N-[2-(3-oxo-5H-1,4-benzoxazepin-4-yl)ethyl]pyrimidine-4-carboxamide?
6-methoxy-N-[2-(3-oxo-5H-1,4-benzoxazepin-4-yl)ethyl]pyrimidine-4-carboxamide has a molecular weight of 342.36 g/mol, XLogP of 0.64, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-N-[2-(3-oxo-5H-1,4-benzoxazepin-4-yl)ethyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 136565808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).