4-[(2-methylphenyl)methyl]-7-pyrimidin-5-yl-5H-pyrido[2,3-f][1,4]oxazepin-3-one

C20H18N4O2 — CID 134809287

IUPAC4-[(2-methylphenyl)methyl]-7-pyrimidin-5-yl-5H-pyrido[2,3-f][1,4]oxazepin-3-one
SMILESCc1ccccc1CN1Cc2nc(-c3cncnc3)ccc2OCC1=O
InChIInChI=1S/C20H18N4O2/c1-14-4-2-3-5-15(14)10-24-11-18-19(26-12-20(24)25)7-6-17(23-18)16-8-21-13-22-9-16/h2-9,13H,10-12H2,1H3
InChIKeyNWIRFEOMHMJIAP-UHFFFAOYSA-N
MW346.39 g/mol
LogP2.77
Rot. Bonds3

About 4-[(2-methylphenyl)methyl]-7-pyrimidin-5-yl-5H-pyrido[2,3-f][1,4]oxazepin-3-one

4-[(2-methylphenyl)methyl]-7-pyrimidin-5-yl-5H-pyrido[2,3-f][1,4]oxazepin-3-one (PubChem CID 134809287) has the molecular formula C20H18N4O2 and a molecular weight of 346.39 g/mol. Its IUPAC name is 4-[(2-methylphenyl)methyl]-7-pyrimidin-5-yl-5H-pyrido[2,3-f][1,4]oxazepin-3-one.

Molecular Properties

Compound Name4-[(2-methylphenyl)methyl]-7-pyrimidin-5-yl-5H-pyrido[2,3-f][1,4]oxazepin-3-one
PubChem CID134809287
Molecular FormulaC20H18N4O2
Molecular Weight346.39 g/mol
Exact Mass346.14
IUPAC Name4-[(2-methylphenyl)methyl]-7-pyrimidin-5-yl-5H-pyrido[2,3-f][1,4]oxazepin-3-one
SMILESCc1ccccc1CN1Cc2nc(-c3cncnc3)ccc2OCC1=O
InChIInChI=1S/C20H18N4O2/c1-14-4-2-3-5-15(14)10-24-11-18-19(26-12-20(24)25)7-6-17(23-18)16-8-21-13-22-9-16/h2-9,13H,10-12H2,1H3
InChIKeyNWIRFEOMHMJIAP-UHFFFAOYSA-N
XLogP2.77
TPSA68.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-methylphenyl)methyl]-7-pyrimidin-5-yl-5H-pyrido[2,3-f][1,4]oxazepin-3-one?
The IUPAC name of 4-[(2-methylphenyl)methyl]-7-pyrimidin-5-yl-5H-pyrido[2,3-f][1,4]oxazepin-3-one (CID 134809287) is 4-[(2-methylphenyl)methyl]-7-pyrimidin-5-yl-5H-pyrido[2,3-f][1,4]oxazepin-3-one.
What is the SMILES notation for 4-[(2-methylphenyl)methyl]-7-pyrimidin-5-yl-5H-pyrido[2,3-f][1,4]oxazepin-3-one?
The canonical SMILES for 4-[(2-methylphenyl)methyl]-7-pyrimidin-5-yl-5H-pyrido[2,3-f][1,4]oxazepin-3-one is Cc1ccccc1CN1Cc2nc(-c3cncnc3)ccc2OCC1=O.
What is the InChIKey of 4-[(2-methylphenyl)methyl]-7-pyrimidin-5-yl-5H-pyrido[2,3-f][1,4]oxazepin-3-one?
The InChIKey is NWIRFEOMHMJIAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O2/c1-14-4-2-3-5-15(14)10-24-11-18-19(26-12-20(24)25)7-6-17(23-18)16-8-21-13-22-9-16/h2-9,13H,10-12H2,1H3.
What are the key properties of 4-[(2-methylphenyl)methyl]-7-pyrimidin-5-yl-5H-pyrido[2,3-f][1,4]oxazepin-3-one?
4-[(2-methylphenyl)methyl]-7-pyrimidin-5-yl-5H-pyrido[2,3-f][1,4]oxazepin-3-one has a molecular weight of 346.39 g/mol, XLogP of 2.77, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methylphenyl)methyl]-7-pyrimidin-5-yl-5H-pyrido[2,3-f][1,4]oxazepin-3-one is sourced from PubChem (CID 134809287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).